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

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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

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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

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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.

1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

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

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.

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

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

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<GR> 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.

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

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.

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.

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

7.86018378E+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

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

2
3

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.

4
1
2
3
4
1

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.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

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.

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.

2
3
4
1

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

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

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

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

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

-3.88422961E-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.

4
1

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

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

3.34946402E-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

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

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

7.42983565E+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.

2
3
4
1
2
3
4
1
2
3
4
1

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

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.

1
2
3
4
1
2
3
4
1
2
3
4
1

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.

2
3
4
1
2
3
4
1

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

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.

3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

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.

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
-4.82781901E-08 1.86721580E-11-1.10729538E+04 5.70446517E+00-9.84664159E+03
CH3OD Methanol d1 T06/02C 1.H 3.O 1.D 1.G 200.000 6000.000 1000.
3.76904744E+00 1.04379143E-02-3.74701222E-06 6.04357037E-10-3.61480018E-14
-2.66333524E+04 3.94139691E+00 5.23836494E+00-1.25811165E-02 6.09285288E-05
-6.76337252E-08 2.50761065E-11-2.61145985E+04 9.40935211E-01-2.46954899E+04
CH3F FC-41 -236 T05/11C 1.H 3.F 1. 0.G 200.000 6000.000 1000.
3.31348457E+00 8.59183430E-03-3.07886159E-06 4.96069542E-10-2.96514660E-14
-3.01369622E+04 4.75257452E+00 5.03514272E+00-1.46119198E-02 6.06479225E-05
-6.60649862E-08 2.42867162E-11-2.97220142E+04 3.08070101E-01-2.84535108E+04
CH3F+ cation
T06/11C 1.H 3.F 1.E -1.G 298.150 6000.000 1000.
4.68629381E+00 7.55132178E-03-2.74919881E-06 4.47772650E-10-2.69700166E-14
1.15684273E+05-2.07477257E+00 2.13923154E+00 8.93542830E-03 6.91275315E-06
-1.36306507E-08 5.55245711E-12 1.16722351E+05 1.26025787E+01 1.17794073E+05
CH3Hg
T04/04C 1.H 3.HG 1. 0.G 200.000 6000.000 1000.
4.65149496E+00 7.06884557E-03-2.45450648E-06 3.86970344E-10-2.27759227E-14
2.07368599E+04 2.31971273E+00 3.28241059E+00 5.11441711E-03 1.41087840E-05
-2.24934858E-08 9.61790250E-12 2.13540400E+04 1.06664448E+01 2.26447500E+04
CH3I
g 8/99C 1.H 3.I 1. 0.G 200.000 6000.000 1000.
4.44377329E+00 7.45523940E-03-2.63962017E-06 4.21796322E-10-2.50645631E-14
-1.90140790E+02 2.47913765E+00 3.27037586E+00 3.04938761E-03 2.00286679E-05
-2.82751858E-08 1.15828787E-11 4.82743383E+02 1.03200626E+01 1.71988488E+03
CH3I+ cation
T 8/11C 1.H 3.I 1.E -1.G 298.150 6000.000 1000.
4.53693934E+00 7.37009687E-03-2.60841595E-06 4.16687907E-10-2.47556025E-14
1.10585531E+05 2.78617983E+00 2.14010775E+00 1.24102018E-02-4.42959276E-06
-2.00362076E-09 1.57345656E-12 1.11354804E+05 1.56206059E+01 1.12502120E+05
CH3N (H2C=NH)
T 8/11C 1.H 3.N 1. 0.G 200.000 6000.000 1000.
3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14
8.97134621E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05
-6.34985251E-08 2.37023330E-11 9.41385818E+03 1.10277996E+00 1.06682174E+04
CH2NH+ MethaneIm T 9/11C 1.H 3.N 1.E -1.G 298.150 6000.000 1000.
4.47757194E+00 7.19601601E-03-2.49463715E-06 3.92917639E-10-2.31118688E-14
1.25045056E+05 3.02434707E-01 1.83562266E+00 1.50811303E-02-1.13940934E-05
4.72489489E-09-6.98797866E-13 1.25763076E+05 1.38419167E+01 1.26889017E+05
CH3N Rad Triplet T09/02C 1.H 3.N 1. 0.G 200.000 6000.000 1000.
3.87089545E+00 8.06655623E-03-2.88308619E-06 4.63684328E-10-2.76798680E-14
3.66638224E+04 2.20205412E+00 4.12709842E+00-6.90751866E-03 4.47642885E-05
-5.27068881E-08 2.02133898E-11 3.72566278E+04 4.24591096E+00 3.84809784E+04
CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.
5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14
6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05
-5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03
CH3NO O=CH-NH2 T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.
4.93694660E+00 9.60834089E-03-3.32934933E-06 5.16597902E-10-2.99203362E-14
-2.50910273E+04-2.00078185E+00 3.17952470E+00 1.94589990E-03 3.43329627E-05
-4.64825836E-08 1.87268120E-11-2.40580400E+04 9.94755425E+00-2.28032632E+04
CH3NO CH2=N-OH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.
5.40780793E+00 9.29481848E-03-3.23170571E-06 5.03361535E-10-2.92822227E-14
-2.50712094E+02-4.08209598E+00 3.28750104E+00 7.43413036E-06 4.28079351E-05
-5.73648353E-08 2.32069650E-11 9.86539786E+02 1.03123662E+01 2.24283668E+03
CH3NO HO-CH=NH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.
4.88682876E+00 9.57061414E-03-3.29000688E-06 5.08597496E-10-2.94287376E-14
-1.69618244E+04-6.76591052E-01 3.91450214E+00-6.51691108E-03 5.74061920E-05
-7.10040465E-08 2.78468682E-11-1.58748999E+04 8.64790286E+00-1.46174377E+04
CH3NO CH2=NH=O T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 1000.

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2
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1
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2
3
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1
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1

5.02216294E+00 9.50697383E-03-3.29468603E-06 5.17880246E-10-3.05289349E-14

5.57607499E+03-2.23025965E+00 3.68464416E+00-4.78609879E-03 5.33378177E-05
-6.68448101E-08 2.63302491E-11 6.75114582E+03 8.84984915E+00 7.98856457E+03
CH3NO2
T01/00C 1H 3N 1O 2G 200.000 6000.000 1000.

2
3
4
1

6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14

-1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05
-5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03
CH3ONO
A 5/05C 1.H 3.O 2.N 1.G 200.000 6000.000 1000.
6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14
-1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05
-4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03
CH3ONO2
T05/98C 1H 3N 1O 3G 200.000 6000.000 1000.

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3
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1
2
3
4
1

9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14

-1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05
-3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04
CH3N2* CH3-N=N T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000.
5.03058624E+00 1.01655807E-02-3.80821408E-06 6.28676801E-10-3.81266093E-14
2.60782020E+04-1.37768696E+00 3.03556733E+00 7.89116568E-03 1.45352429E-05
-2.24777249E-08 8.99425199E-12 2.70660675E+04 1.09501412E+01 2.84101033E+04
CH3N2 C*H2-N=NH T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000.
5.47076557E+00 9.11107856E-03-3.16313360E-06 4.99187144E-10-2.95473954E-14
3.74667047E+04-3.19073080E+00 3.57029082E+00-1.48090274E-03 4.52661907E-05
-5.91771671E-08 2.37099386E-11 3.86912534E+04 1.02718494E+01 3.99840866E+04
CH3N2 cy(-CH*N=NH-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000.
5.79824622E+00 8.80092440E-03-3.10083839E-06 4.94272222E-10-2.93339088E-14
5.28073965E+04-7.13284995E+00 3.50921161E+00-5.28961666E-03 6.24243976E-05
-8.21226813E-08 3.34419593E-11 5.42599360E+04 9.17832525E+00 5.54761149E+04
CH3N2 cy(-CH2N=N*-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 1000.
5.59949415E+00 9.08271346E-03-3.22556425E-06 5.16866720E-10-3.07864028E-14
4.34523971E+04-5.46725075E+00 3.70718416E+00-7.26980438E-03 6.66436262E-05
-8.56627554E-08 3.45244731E-11 4.48650895E+04 9.11001203E+00 4.60830726E+04
CH3N2O3 H2COHN*NO2T05/08C 1.H 3.N 2.O 3.G 200.000 6000.000 1000.
1.13243880E+01 1.14430074E-02-4.20915815E-06 6.87754980E-10-4.14592075E-14
2.17509602E+02-2.83865692E+01 3.53461364E+00 2.40085676E-02 5.84815889E-06
-2.79983722E-08 1.38115652E-11 2.77299182E+03 1.39278536E+01 4.89680137E+03
CH3N3 MethylAzyd A11/04C 1.H 3.N 3. 0.G 200.000 6000.000 1000.
6.41280183E+00 1.07448898E-02-3.85726225E-06 6.22339742E-10-3.72381596E-14
3.29519708E+04-6.94516757E+00 4.37960260E+00 7.61069318E-03 1.69547382E-05
-2.46175363E-08 9.55803332E-12 3.40058496E+04 5.84234573E+00 3.57555570E+04
CH3O METHOXY RAD IU1/03C 1.H 3.O 1. 0.G 200.000 6000.000 1000.
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14
3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05
-4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 2.53773223E+03
CH3O- anion
T06/11C 1.H 3.O 1.E 1.G 298.150 6000.000 1000.
3.40144981E+00 9.12622559E-03-3.41679463E-06 5.66620296E-10-3.45478234E-14
-1.82965919E+04 3.50228678E+00 5.03950779E+00-1.45819690E-02 5.66786485E-05
-5.63274226E-08 1.88341886E-11-1.76626034E+04 9.49530742E-02-1.64098666E+04
CH2OH RADICAL
IU2/03C 1.H 3.O 1. 0.G 200.000 6000.000 1000.
5.09312037E+00 5.94758550E-03-2.06496524E-06 3.23006703E-10-1.88125052E-14
-4.05813228E+03-1.84690613E+00 4.47832317E+00-1.35069687E-03 2.78483707E-05
-3.64867397E-08 1.47906775E-11-3.52476728E+03 3.30911984E+00-2.06867272E+03
CH2OH+
ATcT/AC 1.H 3.O 1.E -1.G 298.150 6000.000 1000.
3.15788623E+00 8.47226665E-03-2.90024459E-06 4.52234730E-10-2.64240920E-14
8.46086423E+04 6.46292180E+00 3.54817212E+00-2.88791348E-03 2.98391223E-05
-3.33577513E-08 1.20140893E-11 8.50297180E+04 7.01728608E+00 8.61626241E+04
CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 1000.
5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14
-1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05

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-5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03

CH3OO+ cation
T08/11C 1.H 3.O 2.E -1.G 298.150 6000.000 1000.
5.73344207E+00 9.05951915E-03-3.23725939E-06 5.20739618E-10-3.10951048E-14
1.18813031E+05-4.93293680E+00 3.00657976E+00 1.02233566E-02 8.70246364E-06
-1.68171720E-08 6.93011831E-12 1.19920302E+05 1.08088623E+01 1.21318033E+05
CH3OO- anion
T08/11C 1.H 3.O 2.E 1.G 298.150 6000.000 1000.
5.64681082E+00 9.39224656E-03-3.41587013E-06 5.55907500E-10-3.34624853E-14
-1.53638300E+04-4.73433515E+00 3.22140512E+00 7.87500322E-03 1.41826132E-05
-2.13720733E-08 8.23868406E-12-1.42183979E+04 9.97906590E+00-1.28209600E+04
CH3S Radical
T11/08C 1.H 3.S 1. 0.G 200.000 6000.000 1000.
4.62809340E+00 7.50242892E-03-2.70631691E-06 4.37671177E-10-2.61526827E-14
1.26564398E+04 4.15868210E-02 2.56437070E+00 1.15796385E-02-4.50119584E-06
-5.02342418E-10 6.95252997E-13 1.33705730E+04 1.12504946E+01 1.46093862E+04
CH3SS radical
T09/09C 1.H 3.S 2. 0.G 200.000 6000.000 1000.
7.07608516E+00 7.21532242E-03-2.52600259E-06 4.00583395E-10-2.36782282E-14
6.90748465E+03-7.98625794E+00 3.00868897E+00 1.80541135E-02-9.84779009E-06
-2.12495369E-09 3.05225150E-12 8.01227948E+03 1.30052855E+01 9.62200587E+03
CH4
RRHO
g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000.
1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14
-1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05
-4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00-8.97226656E+03
CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000.
1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14
-1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05
-4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03
CH4+ CATION
T 6/09C 1.H 4.E -1. 0.G 298.150 6000.000 1000.
3.56972088E+00 8.22825336E-03-2.91309501E-06 4.65241364E-10-2.76281274E-14
1.36771324E+05 6.84967534E-01 2.57082294E+00 1.12865011E-02-8.25312305E-06
5.64491257E-09-1.92662105E-12 1.37105988E+05 5.94506759E+00 1.38311458E+05
CH4- Anion
T 7/11C 1.H 4.E 1. 0.G 298.150 6000.000 1000.
4.85058158E+00 7.81453732E-03-2.94108973E-06 4.89402376E-10-2.99098507E-14
-2.63237080E+03-7.34836064E+00 2.78247043E+00 5.19716160E-03 1.40783003E-05
-1.82787672E-08 6.40435660E-12-1.52351268E+03 5.69281574E+00-3.71639459E+02
CH3NH radical
T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 1000.
4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14
1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05
-5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04
CH3NH- radical a T08/11C 1.H 4.N 1.E 1.G 298.150 6000.000 1000.
4.01181571E+00 1.09473733E-02-3.99801469E-06 6.52418696E-10-3.93451263E-14
1.33276523E+04 1.25604085E+00 3.64049912E+00-1.72479797E-03 3.46642754E-05
-3.83505873E-08 1.33448586E-11 1.42215353E+04 6.81698223E+00 1.54670570E+04
*CH2NH2
T 8/11C 1.H 4.N 1. 0.G 200.000 6000.000 1000.
4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14
1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05
-2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04
*CH2NH2+
T 8/11C 1.H 4.N 1.E -1.G 298.150 6000.000 1000.
3.16670406E+00 1.07550878E-02-3.71135174E-06 5.82854149E-10-3.42180616E-14
8.94879041E+04 5.89355761E+00 2.74075400E+00 1.42261416E-03 2.78967219E-05
-3.39021680E-08 1.26011542E-11 9.01382475E+04 1.07005176E+01 9.12040517E+04
CH4N2 cyc(-CH2-N T01/07C 1.H 4.N 2. 0.G 200.000 6000.000 1000.
5.16688109E+00 1.19659661E-02-4.22259088E-06 6.73714737E-10-4.00071972E-14
2.60910645E+04-5.20599374E+00 4.31065208E+00-1.41445694E-02 9.03613959E-05
-1.10332632E-07 4.33491173E-11 2.75483275E+04 5.68200327E+00 2.88056316E+04
CH4N2O Urea
T 2/06C 1.H 4.N 2.O 1.G 200.000 6000.000 1000.
1.03465230E+01 8.95410779E-03-3.10367689E-06 4.89573387E-10-2.88531892E-14
-3.20127628E+04-2.69745331E+01-2.10707501E-01 4.36948607E-02-4.60607638E-05
2.36547939E-08-4.42050926E-12-2.94198537E+04 2.60661959E+01-2.79028609E+04
CH4N4O2 nitrogua T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 1000.
1.58360394E+01 1.26172479E-02-4.76894454E-06 7.91211919E-10-4.81568342E-14
4.15021127E+03-5.38101228E+01 1.28861534E+00 4.28324736E-02-7.12054694E-06

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-2.97722874E-08 1.71991431E-11 8.56530472E+03 2.35165059E+01 1.07396501E+04

(NH2)2C=N-NO2
T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 1000.
1.59837788E+01 1.23302828E-02-4.56951634E-06 7.51185094E-10-4.55000302E-14
-7.97938365E+02-5.56640857E+01-5.73278273E-01 5.68401517E-02-4.15607096E-05
5.46017764E-09 4.28388883E-12 3.79145606E+03 3.00417287E+01 5.79252704E+03
CH3OH(L)
P12/84C 1.H 4.O 1. 0.C 175.610 390.000 390.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.21754995E+01-4.19673868E-02 1.42400437E-04
-1.60999972E-07 2.14794684E-10-3.15401115E+04-4.68827360E+01-2.87341046E+04
CH3OH Metanol
T06/02C 1.H 4.O 1. 0.G 200.000 6000.000 1000.
3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14
-2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05
-7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04
CH3OH- anion
T 7/11C 1.H 4.O 1.E 1.G 298.150 6000.000 1000.
6.42444736E+00 8.38810904E-03-3.08576214E-06 5.05897523E-10-3.06044719E-14
2.07874333E+03-2.44394652E+00 5.16817547E+00 3.93139982E-03 1.57067375E-05
-1.95118787E-08 6.90765327E-12 2.91599580E+03 6.23255931E+00 4.73509563E+03
CH4O2 CH3OOH
A 7/05C 1.H 4.O 2. 0.G 200.000 6000.000 1000.
7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14
-1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06
-2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04
CH3SH methyl mer T12/08C 1.H 4.S 1. 0.G 200.000 6000.000 1000.
4.50369870E+00 9.49866516E-03-3.34303841E-06 5.31967412E-10-3.15164389E-14
-4.46153406E+03 1.51156041E+00 3.78634471E+00 3.77026048E-03 1.96468694E-05
-2.65727342E-08 1.05290360E-11-3.87921543E+03 7.09507940E+00-2.45670376E+03
CH5+ cation
T 8/11C 1.H 5.E -1. 0.G 298.150 6000.000 1000.
-1.90106175E+00 1.41543844E-02-4.65133266E-06 7.02482004E-10-3.99874550E-14
1.10899154E+05 3.40741885E+01 3.50015339E+00 8.21217145E-03-1.99128614E-05
2.79544883E-08-1.14894673E-11 1.09033116E+05 4.11526124E+00 1.10315581E+05
CH5N CH3NH2
T09/09C 1.H 5.N 1. 0.G 200.000 6000.000 1000.
3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14
-4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05
-6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00-2.33089960E+03
CH3NH2+ cation
T08/11C 1.H 5.N 1.E -1.G 298.150 6000.000 1000.
3.87101480E+00 1.23547049E-02-4.28431668E-06 6.75000836E-10-3.97144643E-14
1.01340938E+05 4.39731049E+00 3.00222789E+00 4.89676097E-03 2.39707336E-05
-3.10277179E-08 1.17346848E-11 1.02091146E+05 1.13530697E+01 1.03359909E+05
CH3NH2- anion H T08/11C 1.H 5.N 1.E 1.G 298.150 6000.000 1000.
5.77865270E+00 1.17677767E-02-4.33295191E-06 7.10912505E-10-4.30334838E-14
2.96423207E+03-7.65303782E+00 2.36080780E+00 9.21153815E-03 2.16074171E-05
-3.12174580E-08 1.19190515E-11 4.60308221E+03 1.31949213E+01 5.85121673E+03
CH5N2 CH3N*NH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 1000.
6.77444120E+00 1.20667340E-02-4.19822074E-06 6.63042484E-10-3.90816977E-14
2.24045907E+04-9.92485204E+00 3.34217170E+00 1.09604996E-02 2.39704529E-05
-4.06075001E-08 1.76012912E-11 2.37899807E+04 1.01530777E+01 2.54134481E+04
CH5N2 CH2*NHNH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 1000.
7.12771324E+00 1.14176766E-02-3.88835103E-06 6.04846934E-10-3.52612875E-14
2.93914777E+04-1.02379571E+01 2.31543891E+00 2.18627370E-02-3.68464024E-06
-1.32710393E-08 8.00412799E-12 3.07744119E+04 1.50725886E+01 3.23814892E+04
CH5N3 guanidin
T 2/06C 1.H 5.N 3. 0.G 200.000 6000.000 1000.
9.95417768E+00 1.16167080E-02-3.98186807E-06 6.23233200E-10-3.65275375E-14
-8.76305679E+02-2.60115388E+01 3.95238748E-01 3.30448547E-02-8.09863915E-06
-1.90812241E-08 1.19154931E-11 1.87652713E+03 2.42296582E+01 3.35947446E+03
CH5O+ OH2CH3+
T 8/11C 1.H 5.O 1.E -1.G 298.150 6000.000 1000.
4.12018251E+00 1.23179143E-02-4.21315216E-06 6.57462537E-10-3.84191498E-14
6.73969035E+04 1.71193370E+00 2.63252920E+00 9.23812483E-03 1.43800480E-05
-2.22087922E-08 8.80207817E-12 6.81751824E+04 1.11834286E+01 6.94579899E+04
CH6N+ CH3NH3+
T08/11C 1.H 6.N 1.E -1.G 298.150 6000.000 1000.
3.26633235E+00 1.52709521E-02-5.26431868E-06 8.25918552E-10-4.84458874E-14
7.21052263E+04 5.80724186E+00 3.18516763E+00 3.38931813E-03 3.16112649E-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

-3.81048686E-08 1.39695564E-11 7.27644432E+04 9.28417854E+00 7.40753213E+04

CH3-NH-NH2
A10/04C 1.H 6.N 2. 0.G 200.000 6000.000 1000.
6.63737309E+00 1.56702023E-02-5.47121574E-06 8.65945432E-10-5.11109616E-14
9.95613633E+03-1.05806558E+01 3.36546357E+00 9.16487019E-03 4.07415430E-05
-6.18270852E-08 2.62064026E-11 1.14982139E+04 9.75314576E+00 1.31591158E+04
CH3SnH3
A 6/05SN 1.C 1.H 6. 0.G 200.000 6000.000 1000.
8.60498921E+00 1.18186923E-02-4.32757434E-06 7.07531801E-10-4.27280043E-14
1.05182949E+04-1.95089930E+01 1.58461850E+00 3.06017263E-02-2.34105881E-05
9.64970928E-09-1.66455492E-12 1.25969742E+04 1.71692137E+01 1.42410316E+04
CI
tpis91C 1.I 1. 0. 0.G 200.000 3500.000 1000.
4.92870767E+00-5.95689989E-04 3.82015067E-07-8.13025074E-11 5.19718083E-15
6.70963533E+04 1.00832880E+00 1.89138597E+00 1.67385777E-02-3.68507630E-05
3.50615838E-08-1.22018570E-11 6.75331565E+04 1.46089933E+01 6.85790039E+04
CI2
tpis91C 1.I 2. 0. 0.G 200.000 5000.000 1000.
7.37557772E+00-1.01302226E-03 6.33000504E-07-1.07073499E-10 5.53295734E-15
5.39794924E+04-5.59834910E+00 3.18998408E+00 1.75119306E-02-3.37420793E-05
2.99970313E-08-1.00628512E-11 5.48486202E+04 1.44596890E+01 5.63344843E+04
CI3
g 9/99C 1.I 3. 0. 0.G 200.000 6000.000 1000.
9.34461551E+00 6.84913377E-04-2.71460118E-07 4.67013989E-11-2.91978496E-15
4.58465301E+04-1.04170274E+01 4.46087420E+00 2.28357273E-02-4.03903813E-05
3.36190121E-08-1.07233819E-11 4.67788529E+04 1.27166544E+01 4.88283676E+04
CI4
T 6/11C 1.I 4. 0. 0.G 200.000 6000.000 1000.
1.23995148E+01 6.31312113E-04-2.51112588E-07 4.33028327E-11-2.71172423E-15
3.65457946E+04-2.41335716E+01 6.28824380E+00 3.15849627E-02-6.20355760E-05
5.59794766E-08-1.89968017E-11 3.75898359E+04 4.12330502E+00 4.04221055E+04
ICN
T 8/11I 1.C 1.N 1. 0.G 200.000 6000.000 1000.
5.71312490E+00 1.72725830E-03-6.60162635E-07 1.11465418E-10-6.88391480E-15
2.48782548E+04-2.23006864E+00 2.77444664E+00 1.90565538E-02-4.01281096E-05
3.95415032E-08-1.43595920E-11 2.53212998E+04 1.09191106E+01 2.67123378E+04
CN
IU8/03C 1.N 1. 0. 0.G 200.000 6000.000 1000.
3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15
5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06
-3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04
CN+
T 6/11C 1.N 1.E -1. 0.G 298.150 6000.000 1000.
7.29015452E+00-2.46334053E-03 9.03609937E-07-1.35972175E-10 7.33718366E-15
2.12184992E+05-1.91342672E+01 6.92816837E+00-2.81495563E-02 7.58520499E-05
-7.24183046E-08 2.33894316E-11 2.13801437E+05-1.01731725E+01 2.15153990E+05
CNT 6/11C 1.N 1.E 1. 0.G 298.150 6000.000 1000.
3.09064443E+00 1.33127228E-03-4.84039213E-07 7.96622622E-11-4.82106621E-15
6.34965397E+03 5.63065348E+00 3.82012586E+00-2.48636604E-03 6.05687292E-06
-4.54037640E-09 1.16246236E-12 6.27024063E+03 2.38694856E+00 7.34378815E+03
CNO
T 8/11C 1.N 1.O 1. 0.G 200.000 6000.000 1000.
5.33613774E+00 2.11235559E-03-8.03844696E-07 1.34732128E-10-8.27526871E-15
4.50591489E+04-3.58481550E+00 3.24202666E+00 9.60220523E-03-1.36429297E-05
1.18397251E-08-4.26992179E-12 4.56141112E+04 6.97423157E+00 4.69083566E+04
CNOT 8/11C 1.N 1.O 1.E 1.G 298.150 6000.000 1000.
5.08273329E+00 2.33665197E-03-8.84036506E-07 1.47626250E-10-9.04472170E-15
-8.22645687E+03-3.45452245E+00 2.64569356E+00 1.01660193E-02-1.15772759E-05
7.62456948E-09-2.18507611E-12-7.57371718E+03 8.94889749E+00-6.42130444E+03
CNO (NCO)
A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 1000.
5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15
1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06
6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04
NCN+
T 7/11C 1.N 2.E -1. 0.G 298.150 6000.000 1000.
5.42255792E+00 2.03889903E-03-7.78367568E-07 1.30724807E-10-8.04001989E-15
1.98801459E+05-4.40261129E+00 4.44041519E+00 2.19977926E-03 3.66592017E-06
-5.57558928E-09 2.07524883E-12 1.99231654E+05 1.38004873E+00 2.00675686E+05
NCNT 7/11C 1.N 2.E 1. 0.G 298.150 6000.000 1000.
5.25117609E+00 2.23840113E-03-8.61865162E-07 1.45550136E-10-8.98571660E-15
2.20841165E+04-4.69833360E+00 2.55466200E+00 8.98219420E-03-6.37828482E-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

1.43714637E-09 1.68558728E-13 2.28891326E+04

CNN
T 8/11C 1.N 2. 0. 0.G
5.72167248E+00 1.80419618E-03-7.05032324E-07
6.69574592E+04-5.69345952E+00 3.07913306E+00
3.51606879E-09-7.03248477E-13 6.77199337E+04
CNN+
T 8/11C 1.N 2.E -1. 0.G
5.81245858E+00 1.65326277E-03-6.30558587E-07
1.95836054E+05-5.55193676E+00 3.93137936E+00
5.55474083E-09-1.58156794E-12 1.96345167E+05
CNNT 8/11C 1.N 2.E 1. 0.G
5.34190793E+00 2.14752736E-03-8.26759841E-07
4.56605849E+04-5.15905498E+00 2.65805368E+00
2.34344158E-09-1.54526131E-13 4.64464868E+04
NCN
T 7/11N 2.C 1. 0. 0.G
5.68743460E+00 1.82663439E-03-7.07551130E-07
5.15937280E+04-6.31950475E+00 2.79807986E+00
4.75565678E-09-1.04348512E-12 5.24057786E+04
NCN+
T 7/11C 1.N 2.E -1. 0.G
5.42255792E+00 2.03889903E-03-7.78367568E-07
1.98801459E+05-4.40261129E+00 4.44041519E+00
-5.57558928E-09 2.07524883E-12 1.99231654E+05
NCNT 7/11C 1.N 2.E 1. 0.G
5.25117609E+00 2.23840113E-03-8.61865162E-07
2.20841165E+04-4.69833360E+00 2.55466200E+00
1.43714637E-09 1.68558728E-13 2.28891326E+04
C(NO2)4
T10/98C 1O 8N 4
0G

9.46802441E+00 2.39966035E+04
200.000 6000.000 1000.
1.20228712E-10-7.39252170E-15
8.94074202E-03-7.89902287E-06
8.06302282E+00 6.89721944E+04
298.150 6000.000 1000.
1.05844848E-10-6.50773830E-15
7.58730192E-03-8.55735429E-06
4.04892326E+00 1.97789166E+05
298.150 6000.000 1000.
1.39610223E-10-8.61856738E-15
9.15272248E-03-7.20602450E-06
8.86665706E+00 4.75866888E+04
200.000 6000.000 1000.
1.19517763E-10-7.31862017E-15
1.00008861E-02-9.59242059E-06
8.62129570E+00 5.36086913E+04
298.150 6000.000 1000.
1.30724807E-10-8.04001989E-15
2.19977926E-03 3.66592017E-06
1.38004873E+00 2.00675686E+05
298.150 6000.000 1000.
1.45550136E-10-8.98571660E-15
8.98219420E-03-6.37828482E-06
9.46802441E+00 2.39966035E+04
200.000 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

2.63028700E+01 9.03437992E-03-3.84962536E-06 6.80136488E-10-4.29929370E-14

2.32054355E+02-9.52181326E+01 1.50837189E+00 9.93550200E-02-1.38531389E-04
9.75231469E-08-2.77303820E-11 6.08687871E+03 2.77172777E+01 9.90833615E+03
CO
RUS 79C 1O 1
0
0G 200.000 6000.000 1000.

2
3
4
1

0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14

-0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05
0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05
CO+
ATcT AC 1.O 1.E -1. 0.G 298.150 6000.000 1000.
2.93062935E+00 1.56033262E-03-6.16246355E-07 1.09957336E-10-6.66119284E-15
1.49147222E+05 7.33846730E+00 3.77061642E+00-2.01773246E-03 4.61081738E-06
-2.99175463E-09 6.06065045E-13 1.49006795E+05 3.38129783E+00 1.50076433E+05
COS
g 5/01C 1.O 1.S 1. 0.G 200.000 6000.000 1000.
5.37456093E+00 2.10411234E-03-7.76417533E-07 1.29745227E-10-7.92407725E-15
-1.89178351E+04-3.78473799E+00 1.77198991E+00 1.71486966E-02-2.73082140E-05
2.25553393E-08-7.34373482E-12-1.81328604E+04 1.36810097E+01-1.70424956E+04
CO2
L 7/88C 1O 2
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14

-0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05
0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05
CO2+
ATcT AC 1.O 2.E -1. 0.G 298.150 6000.000 1000.
5.61292535E+00 1.89829915E-03-7.34595793E-07 1.23975514E-10-7.57691069E-15
1.11434930E+05-5.65136826E+00 3.39305595E+00 5.82300823E-03 4.37908607E-08
-4.68235128E-09 2.31552355E-12 1.12169944E+05 6.39037772E+00 1.13432626E+05
CO2T 8/11C 1.O 2.E 1. 0.G 298.150 6000.000 1000.
5.28310695E+00 2.21659294E-03-8.55733477E-07 1.44756912E-10-8.94681397E-15
-4.35365460E+04-4.76107593E+00 2.49677087E+00 8.70768834E-03-4.87280544E-06
-4.90571741E-10 9.38694480E-13-4.26874297E+04 9.97855828E+00-4.15995651E+04
CP
tpis91C 1.P 1. 0. 0.G 200.000 6000.000 1000.
4.07734620E+00-1.69581233E-04 5.46807741E-07-1.50294846E-10 1.15819322E-14
6.12471476E+04 2.56975201E+00 3.70277049E+00-2.93989206E-03 1.25276124E-05
-1.45997217E-08 5.62509067E-12 6.15029321E+04 5.35023631E+00 6.25607288E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

CS
g11/01C 1.S 1. 0. 0.G 200.000 6000.000 1000.
3.76959667E+00 7.30980640E-04-2.42920716E-07 2.88070971E-11-5.21956199E-17
3.22498707E+04 3.42022942E+00 3.73124786E+00-3.09803648E-03 1.24828276E-05
-1.41633372E-08 5.33370965E-12 3.24420956E+04 4.54855088E+00 3.35016830E+04
CS2
g 6/95C 1.S 2. 0. 0.G 200.000 6000.000 1000.
5.94905043E+00 1.69288150E-03-6.74333823E-07 1.16460519E-10-6.37363519E-15
1.20171256E+04-6.17036834E+00 2.17230835E+00 1.81263444E-02-3.08080090E-05
2.65150564E-08-8.92801520E-12 1.28063739E+04 1.19826948E+01 1.40357038E+04
WC(cr)
B 89W 1.C 1. 0. 0.S 298.150 2500.000 1000.
4.38395102E+00 2.50167824E-03-1.16681807E-06 3.41490844E-10-4.23362836E-14
-6.36839364E+03-2.20014527E+01-9.59050567E-01 3.01941634E-02-5.54530681E-05
4.76474348E-08-1.54115137E-11-5.52886843E+03 2.43098098E+00-4.87581349E+03
ZrC(cr)
j12/64ZR 1.C 1. 0. 0.C 200.000 3805.000 1000.
5.10293781E+00 2.16834351E-03-1.12683281E-06 3.07152366E-10-3.00678116E-14
-2.54096207E+04-2.60456350E+01-1.12574818E+00 3.38354104E-02-6.64954740E-05
6.40912569E-08-2.42646837E-11-2.43471377E+04 2.77082827E+00-2.36511833E+04
ZrC(L)
j12/64ZR 1.C 1. 0. 0.C 3805.000 6000.000 3805.
7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.88487273E+04-3.95342210E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.36511833E+04
C2 singlet
T05/09C 2. 0. 0. 0.G 200.000 6000.000 1000.
3.25289233E+00 1.23190307E-03-4.50354156E-07 7.49356656E-11-4.57925077E-15
9.83737348E+04 3.95859964E+00 3.69386038E+00-1.84767427E-03 5.23712984E-06
-3.83965401E-09 8.61135711E-13 9.83822318E+04 2.23677006E+00 9.94405213E+04
C2 triplet
T05/09C 2. 0. 0. 0.G 200.000 6000.000 1000.
3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15
1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06
-8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05
C2+
ATcT AC 2.E -1. 0. 0.G 298.150 6000.000 1000.
1.47439016E+00 3.90861410E-03-1.15363246E-06 1.28522680E-10-4.37155174E-15
2.37827809E+05 1.56572276E+01 3.74442970E+00-2.75064113E-03 9.41709313E-06
-9.54483530E-09 3.48747653E-12 2.37083792E+05 3.70173307E+00 2.38143919E+05
C2T 6/11C 2.E 1. 0. 0.G 298.150 6000.000 1000.
1.93431920E+00 3.35843857E-03-1.22109414E-06 1.88340207E-10-1.04534138E-14
6.02230411E+04 1.20432123E+01 3.82042825E+00-2.88165875E-03 8.21932931E-06
-7.32263671E-09 2.41408833E-12 5.97030088E+04 2.43184172E+00 6.07732747E+04
C2BR
T04/04C 2.BR 1. 0. 0.G 200.000 6000.000 1000.
5.63149447E+00 1.35149684E-03-5.17926114E-07 8.72035662E-11-5.37264882E-15
7.31493364E+04 2.73049339E+00 3.72784585E+00 8.95599534E-03-1.43282460E-05
1.26601774E-08-4.46887642E-12 7.36036331E+04 1.21059784E+01 7.50094762E+04
C2Br2
T 6/11C 2.BR 2. 0. 0.G 200.000 6000.000 1000.
8.39108965E+00 1.99841963E-03-7.46939907E-07 1.23760780E-10-7.54233761E-15
3.60175461E+04-1.32670171E+01 4.11906993E+00 2.42469785E-02-4.74614882E-05
4.45811398E-08-1.57269122E-11 3.67663318E+04 6.46248110E+00 3.87334912E+04
C2Br2F4 CBrF2-C T 6/08C 2.BR 2.F 4. 0.G 200.000 6000.000 1000.
1.69828987E+01 5.17137280E-03-2.15464865E-06 3.74964628E-10-2.34429690E-14
-1.05013299E+05-5.36194061E+01 3.83460475E+00 5.32699653E-02-7.33614493E-05
5.07597143E-08-1.41516905E-11-1.01949239E+05 1.14477439E+01-9.89927825E+04
C2BR3
T11/03C 2.BR 3. 0. 0.G 200.000 6000.000 1000.
1.10410172E+01 1.97324973E-03-7.65383213E-07 1.29884873E-10-8.04561971E-15
4.26969165E+04-1.96376081E+01 4.22906724E+00 3.26663033E-02-5.79628181E-05
5.02432370E-08-1.68050665E-11 4.40592174E+04 1.28181434E+01 4.63512871E+04
C2BR4
T11/03C 2.BR 4. 0. 0.G 200.000 6000.000 1000.
1.37363260E+01 2.30038169E-03-8.96871866E-07 1.52690680E-10-9.47880890E-15
1.82943948E+04-3.32035520E+01 5.56028685E+00 3.66494584E-02-6.05261466E-05
4.93947860E-08-1.57953370E-11 2.00189683E+04 6.27251873E+00 2.28611331E+04
C2BR5
T11/03C 2.BR 5. 0. 0.G 200.000 6000.000 1000.
1.76288893E+01 6.60830066E-04-3.20496475E-07 6.11899398E-11-4.07154671E-15
2.83290269E+04-4.82304769E+01 7.27020629E+00 4.31652804E-02-7.08697245E-05
5.53591923E-08-1.68986132E-11 3.05063018E+04 1.88590203E+00 3.40677683E+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

C2BR6
T11/03C 2.BR 6. 0. 0.G 200.000 6000.000 1000.
1.94778939E+01 2.36200538E-03-9.24677034E-07 1.49363153E-10-8.77275567E-15
1.36096514E+04-5.73648381E+01 7.93869722E+00 5.44456034E-02-9.44881560E-05
7.78030724E-08-2.46434044E-11 1.58083744E+04-2.68266179E+00 1.99025559E+04
C2CL
tpis91C 2.CL 1. 0. 0.G 200.000 6000.000 1000.
5.62345247E+00 1.81046466E-03-6.84149720E-07 1.14161056E-10-6.99083668E-15
6.23457159E+04-3.76841577E+00 2.56697889E+00 1.60822995E-02-2.88793812E-05
2.62377907E-08-9.15075022E-12 6.29625270E+04 1.07488000E+01 6.42350627E+04
C2CL2
T 7/11C 2.CL 2. 0. 0.G 200.000 6000.000 1000.
8.20096345E+00 2.20033405E-03-8.27541449E-07 1.37676897E-10-8.41408283E-15
2.54100300E+04-1.50180807E+01 3.50416058E+00 2.53542040E-02-4.77322483E-05
4.38904031E-08-1.53135005E-11 2.62876360E+04 6.96679710E+00 2.81171109E+04
C2Cl2F2 1,2-trans A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 1000.
1.22451924E+01 3.78046914E-03-1.46578504E-06 2.48660756E-10-1.53990929E-14
-4.54146822E+04-3.27309402E+01 2.62914166E+00 4.10399887E-02-6.21784729E-05
4.85226879E-08-1.52202072E-11-4.32183738E+04 1.45010690E+01-4.10710346E+04
C2Cl2F2 1,2-cis A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 1000.
1.22715086E+01 3.75606497E-03-1.45678851E-06 2.47184023E-10-1.53096826E-14
-4.51855503E+04-3.28645807E+01 2.63832423E+00 4.13848978E-02-6.34470202E-05
5.01025619E-08-1.58761044E-11-4.29950573E+04 1.43921216E+01-4.08380453E+04
C2CL2F4 FC-114 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 1000.
1.78230581E+01 4.27531308E-03-1.87270602E-06 3.38678701E-10-2.17886615E-14
-1.18551706E+05-6.05622515E+01 2.35428081E+00 5.75870324E-02-7.66539810E-05
5.12573001E-08-1.40020771E-11-1.14745295E+05 1.68933931E+01-1.12066351E+05
C2CL2F4 CF3CFCL2 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 1000.
1.77925381E+01 4.21023541E-03-1.83000469E-06 3.29838910E-10-2.11823248E-14
-1.19965746E+05-6.06620768E+01 2.36090040E+00 5.71773534E-02-7.51816906E-05
4.91950251E-08-1.30701629E-11-1.16173605E+05 1.66184744E+01-1.13501525E+05
C2CL3
RUS 79C 2CL 3
0
0G 200.000 6000.000 1000.

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

0.10595050E+02 0.24399967E-02-0.95037713E-06
0.19234142E+05-0.22503828E+02 0.26913275E+01
0.43131421E-07-0.13498250E-10 0.20955741E+05
C2Cl3F3 FC-113
T03/10C 2.CL 3.F 3. 0.G
1.83803460E+01 3.34278842E-03-1.41693917E-06
-9.45178994E+04-6.22024196E+01 2.33826059E+00
6.23600328E-08-1.69621834E-11-9.08857670E+04
C2Cl3F3 FC-113A T03/10C 2.CL 3.F 3. 0.G
1.83386227E+01 3.72752259E-03-1.65550039E-06
-9.78629030E+04-6.24387417E+01 2.54280448E+00
6.07754537E-08-1.72690290E-11-9.41176258E+04
C2Cl4 Tetrachlor T05/08C 2.CL 4. 0. 0.G
1.32027522E+01 2.84270302E-03-1.10833520E-06
-7.05586076E+03-3.60905501E+01 3.11949409E+00
5.96895418E-08-1.89904125E-11-4.91858238E+03
C2Cl5 Pentachl T03/10C 2.CL 5. 0. 0.G
1.62520195E+01 1.87037729E-03-7.49842407E-07
-2.76548298E+03-4.56861627E+01 3.91975280E+00
7.45660842E-08-2.32157955E-11-2.84949040E+02
C2Cl6
A 4/05C 2.CL 6. 0. 0.G
1.88630387E+01 3.24136618E-03-1.36977241E-06
-2.57902776E+04-6.06433678E+01 3.83016650E+00
9.72583947E-08-3.05156890E-11-2.28701227E+04
C2D2 Acetylene-D T11/09C 2.D 2. 0. 0.G
5.43109302E+00 4.61451102E-03-1.68086913E-06
2.48261107E+04-7.45454677E+00 7.69115398E-01
5.58802967E-08-2.00620022E-11 2.56202097E+04
C2D2O Ketene-D2 T11/09C 2.D 2.O 1. 0.G
6.63170072E+00 6.01065320E-03-2.24042831E-06
2.21690444E+03-1.02684306E+01 2.06188828E+00

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

0.16169666E-09-0.10033459E-13
0.34419583E-01-0.54507749E-04
0.15941066E+02 0.22885293E+05
200.000 6000.000 1000.
2.51014229E-10-1.59293207E-14
6.32158420E-02-9.04106718E-05
1.67697509E+01-8.80624133E+04
200.000 6000.000 1000.
3.01426912E-10-1.94679770E-14
6.08764967E-02-8.62331221E-05
1.59691230E+01-9.13036318E+04
200.000 6000.000 1000.
1.88694352E-10-1.17139630E-14
4.49195301E-02-7.36240531E-05
1.26542200E+01-2.53344430E+03
200.000 6000.000 1000.
1.29830325E-10-8.14928062E-15
5.49682504E-02-9.27440565E-05
1.33911785E+01 2.64390036E+03
200.000 6000.000 1000.
2.36702848E-10-1.46489708E-14
6.99619400E-02-1.19578126E-04
1.08683334E+01-1.94972404E+04
200.000 6000.000 1000.
2.73749047E-10-1.64839294E-14
3.02646864E-02-5.82300963E-05
1.38495556E+01 2.67811910E+04
200.000 6000.000 1000.
3.70496741E-10-2.25472797E-14
2.19424265E-02-2.72328947E-05

2.06081563E-08-6.62970131E-12 3.41366827E+03
C2D4 Ethylene-D4 T11/09C 2.D 4. 0. 0.G
6.41359127E+00 9.09777734E-03-3.40282342E-06
7.32434084E+02-1.27577600E+01 1.72375477E+00
-2.08718087E-08 9.48034415E-12 2.45247987E+03
C2D4O Acetaldehy T11/09C 2.D 4.O 1. 0.G
8.86268945E+00 9.25580450E-03-3.48776403E-06
-2.54894094E+04-2.22457346E+01 1.63060332E+00
-7.92179012E-09 5.48031451E-12-2.32121410E+04
C2D6 Ethane-D6
T11/09C 2.D 6. 0. 0.G
7.82155625E+00 1.37254135E-02-5.11820398E-06
-1.72297081E+04-2.22819871E+01 1.61777433E+00
-6.47252457E-08 2.67861973E-11-1.45362551E+04
C2D6N2 Azomethan T11/09C 2.D 6.N 2. 0.G
1.37217032E+01 1.34336059E-02-5.10940228E-06
8.27341216E+03-4.95773986E+01 2.89020118E+00
-8.14119563E-08 3.54717155E-11 1.23428851E+04
C2D6O dimeether T01/10C 2.D 6.O 1. 0.G
1.04077615E+01 1.30496338E-02-4.91668045E-06
-2.97797733E+04-3.14332679E+01 3.37986716E+00
-6.41158902E-08 2.70835823E-11-2.68927641E+04
C2F
tpis91C 2.F 1. 0. 0.G
5.26094396E+00 2.14579712E-03-8.07509859E-07
4.07468230E+04-3.14254580E+00 2.70218031E+00
1.78526199E-08-6.17934124E-12 4.13318085E+04
C2F2
T 7/11C 2.F 2. 0. 0.G
7.53993696E+00 2.75655100E-03-1.01925304E-06
-2.18678549E+03-1.32743125E+01 4.21917369E+00
2.55812733E-08-8.81243821E-12-1.48026999E+03
C2F3
tpis91C 2.F 3. 0. 0.G
9.28002368E+00 3.72628116E-03-1.44027826E-06
-3.08448687E+04-1.92329718E+01 2.41464240E+00
2.31906358E-08-6.71131007E-12-2.90990246E+04
C2F4 FC-1114
ATcT/AC 2.F 4. 0. 0.G
1.14178412E+01 4.59161071E-03-1.77520928E-06
-8.54207001E+04-3.16445526E+01 1.99308667E+00
3.92122720E-08-1.19302747E-11-8.31300869E+04
C2F5 PentaFluo T03/10C 2.F 5. 0. 0.G
1.45575510E+01 4.16794014E-03-1.72789494E-06
-1.13836077E+05-4.50857249E+01 2.35961717E+00
1.42583579E-08-3.10091084E-13-1.10664598E+05
C2F6
FC-116
T 6/11C 2.F 6. 0. 0.G
1.70284831E+01 4.64174937E-03-1.92155485E-06
-1.68769576E+05-5.98112608E+01 1.56503771E+00
1.88993955E-08-7.73770882E-13-1.64755649E+05
C2F6O2 CF3-OO-CF3 T 7/11C 2.F 6.O 2. 0.G
2.13793914E+01 4.62585955E-03-1.89286532E-06
-1.83859193E+05-7.10291626E+01 1.44310163E+00
6.21661822E-08-1.52806934E-11-1.79149828E+05
C2H
T 5/10C 2.H 1. 0. 0.G
3.66270248E+00 3.82492252E-03-1.36632500E-06
6.71683790E+04 3.92205792E+00 2.89867676E+00
2.89484755E-08-1.07502351E-11 6.70616050E+04
C2H+
T 2/09C 2.H 1.E -1. 0.G
4.23429716E+00 2.79475104E-03-9.77589574E-07
2.02671788E+05-6.37233067E-01 2.62938832E+00
1.35780538E-08-4.48449225E-12 2.02979243E+05
C2HT 2/09C 2.H 1.E 1. 0.G
4.31880163E+00 2.68206530E-03-9.31912174E-07
3.15981623E+04-9.01036401E-01 2.86299829E+00

1.27690773E+01 4.80068699E+03
200.000 6000.000 1000.
5.63990795E-10-3.43760618E-14
1.44307251E-02 7.87514461E-06
1.34331375E+01 3.64062344E+03
200.000 6000.000 1000.
5.80903689E-10-3.55274285E-14
2.46818650E-02-8.69488649E-06
1.63445180E+01-2.17188313E+04
200.000 5000.000 1000.
8.38922039E-10-5.06202933E-14
1.10671934E-02 4.24711481E-05
1.45812824E+01-1.33020467E+04
200.000 6000.000 1000.
8.56194827E-10-5.25856684E-14
1.96281416E-02 4.62714140E-05
1.19006646E+01 1.43416750E+04
200.000 6000.000 1000.
8.18986720E-10-5.01138412E-14
1.30786744E-02 3.98833540E-05
9.54618357E+00-2.50653020E+04
200.000 6000.000 1000.
1.34379596E-10-8.21353206E-15
1.27931571E-02-2.04432188E-05
9.33996365E+00 4.25578275E+04
200.000 6000.000 1000.
1.67696082E-10-1.01706808E-14
1.74654857E-02-2.90187341E-05
2.68488791E+00 3.43976975E+02
200.000 6000.000 1000.
2.43838247E-10-1.50793717E-14
2.68291562E-02-3.39283388E-05
1.53576825E+01-2.74437210E+04
200.000 6000.000 1000.
3.00598731E-10-1.85921260E-14
3.84734406E-02-5.32322754E-05
1.53134111E+01-8.12242694E+04
200.000 6000.000 1000.
3.02375137E-10-1.90423730E-14
4.06759536E-02-3.97029086E-05
1.70748780E+01-1.08475901E+05
200.000 6000.000 1000.
3.37538839E-10-2.13452416E-14
5.10909623E-02-5.07167534E-05
1.89556430E+01-1.62429295E+05
200.000 6000.000 1000.
3.31185921E-10-2.09143364E-14
7.48245017E-02-9.87304349E-05
2.81092702E+01-1.76150491E+05
200.000 6000.000 1000.
2.13455040E-10-1.23216848E-14
1.32988489E-02-2.80733327E-05
6.18547632E+00 6.83210436E+04
298.150 6000.000 1000.
1.54920407E-10-9.15197318E-15
1.05009497E-02-1.60266725E-05
6.91188454E+00 2.04113051E+05
298.150 6000.000 1000.
1.47096995E-10-8.57837115E-15
9.78832219E-03-1.48395995E-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

1.25039918E-08-4.10823935E-12 3.18674415E+04
C2HBr
T 6/11C 2.H 1.BR 1. 0.G
6.63843588E+00 3.31215191E-03-1.16133396E-06
3.09398491E+04-8.55065894E+00 1.24163662E+00
5.47763742E-08-1.87827851E-11 3.18261654E+04
C2HBr2 Radical
T02/04C 2.H 1.BR 2. 0.G
8.72858939E+00 3.86564166E-03-1.40557002E-06
3.70537064E+04-1.22420089E+01 3.90735018E+00
1.32196024E-08-2.97657283E-12 3.82376740E+04
C2HBr3
T02/04C 2.H 1.BR 3. 0.G
1.13478698E+01 4.29311143E-03-1.58086118E-06
1.33625344E+04-2.35492301E+01 3.77338993E+00
3.06046323E-08-8.51827665E-12 1.51034973E+04
C2HBR4 1,1,2,2
A04/05C 2.H 1.BR 4. 0.G
1.43466439E+01 4.59266344E-03-1.90433791E-06
2.13543342E+04-3.30720905E+01 5.74443922E+00
2.94359085E-08-7.52371010E-12 2.33818229E+04
C2HBR4 1,1,1,2
A04/05C 2.H 1.BR 4. 0.G
1.49021916E+01 4.09313174E-03-1.71942492E-06
2.42836440E+04-3.68514122E+01 5.49338769E+00
5.81949089E-08-1.83446315E-11 2.62232314E+04
C2HBr5
T02/04C 2.H 1.BR 5. 0.G
1.66081581E+01 5.06290581E-03-2.03596140E-06
7.94235843E+03-4.44034839E+01 6.69308019E+00
4.36743888E-08-1.22540346E-11 1.01402274E+04
C2HCl
T05/08C 2.H 1.CL 1. 0.G
6.52865585E+00 3.32425623E-03-1.14637403E-06
2.51378884E+04-9.16499932E+00 1.25077097E+00
5.20651866E-08-1.76611780E-11 2.59985454E+04
C2HCLF 1,1-CLF
A12/04C 2.H 1.CL 1.F 1.G
8.50937039E+00 4.01863606E-03-1.45196186E-06
9.20079581E+03-1.56313584E+01 7.65226273E-01
4.42113186E-08-1.36516970E-11 1.08268804E+04
C2HCLF2-1,1
RUS 79C 2F 2H 1CL 1G

5.90883392E+00 3.30477683E+04
200.000 6000.000 1000.
1.84423157E-10-1.09136217E-14
3.18599297E-02-6.01323921E-05
1.61625118E+01 3.31805482E+04
200.000 6000.000 1000.
2.28856470E-10-1.37851228E-14
2.01719356E-02-2.29185829E-05
1.19225925E+01 4.01214648E+04
200.000 6000.000 1000.
2.59583491E-10-1.57282684E-14
3.25157387E-02-4.40715090E-05
1.38067404E+01 1.73408463E+04
200.000 6000.000 1000.
3.30906808E-10-2.06740879E-14
3.53866220E-02-4.56980575E-05
9.62682719E+00 2.63182316E+04
200.000 6000.000 1000.
3.00191012E-10-1.87917454E-14
4.43775106E-02-7.21638780E-05
8.36337126E+00 2.93023064E+04
200.000 6000.000 1000.
3.48536490E-10-2.15900552E-14
4.34129740E-02-6.15643594E-05
4.11773919E+00 1.36019465E+04
200.000 6000.000 1000.
1.79972218E-10-1.05639468E-14
3.10939695E-02-5.78728028E-05
1.50044210E+01 2.73367422E+04
200.000 6000.000 1000.
2.35520678E-10-1.41529004E-14
3.63165689E-02-5.63440044E-05
2.17621692E+01 1.22523194E+04
200.000 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

0.99982378E+01 0.56213876E-02-0.20890705E-05
-0.43955643E+05-0.23448017E+02 0.20480403E+01
0.11297923E-07-0.10168634E-11-0.41870475E+05
C2HClF2 cis
T 5/10C 2.H 1.CL 1.F 2.G
1.07741254E+01 4.88393390E-03-1.81330472E-06
-4.29098362E+04-2.74852604E+01 1.87671484E+00
1.33543488E-08-1.00899170E-12-4.06671687E+04
C2HClF2 trans
T 5/10C 2.H 1.CL 1.F 2.G
1.08488223E+01 4.83112522E-03-1.79774228E-06
-4.28882200E+04-2.80545125E+01 1.50013546E+00
1.71553941E-08-2.31385454E-12-4.05625315E+04
C2HFCL2 equilibr RUS 91C 2.H 1.F 1.CL 2.G
1.09691500E+01 4.73571534E-03-1.76548202E-06
-2.43192990E+04-2.66541318E+01 2.45417198E+00
1.12271273E-08-4.18205355E-13-2.21462432E+04
CF2H-CCLF2 FC-124AT 5/10C 2.H 1.CL 1.F 4.G
1.50262669E+01 6.61107383E-03-2.66602912E-06
-1.15030488E+05-4.85186634E+01 3.34609369E+00
-1.17017318E-09 4.42769878E-12-1.11636940E+05
CF3-CHCLF FC-124 T 5/10C 2.H 1.CL 1.F 4.G
1.52097725E+01 6.25423453E-03-2.50601164E-06
-1.17782417E+05-4.95513145E+01 2.97475072E+00
-2.75090865E-09 5.43012093E-12-1.14254187E+05
CF3-CHCL2 HF123 T 5/10C 2.H 1.CL 2.F 3.G
1.56625902E+01 5.87170026E-03-2.37405900E-06

0.34507576E-09-0.20992736E-13
0.29590895E-01-0.28065357E-04
0.17086656E+02-0.40170738E+05
200.000 6000.000 1000.
2.99400991E-10-1.82108802E-14
3.27524204E-02-3.28485477E-05
1.75210551E+01-3.89161839E+04
200.000 6000.000 1000.
2.97275265E-10-1.81003117E-14
3.48641970E-02-3.70444919E-05
1.90687968E+01-3.88601373E+04
200.000 6000.000 1000.
2.92239127E-10-1.78047046E-14
3.09044162E-02-2.99536924E-05
1.65457942E+01-2.02835765E+04
200.000 6000.000 1000.
4.61258257E-10-2.88854389E-14
3.57200287E-02-2.29199635E-05
1.26127917E+01-1.09254377E+05
200.000 6000.000 1000.
4.32828112E-10-2.70979924E-14
3.67988470E-02-2.30890845E-05
1.44090868E+01-1.11938534E+05
200.000 6000.000 1000.
4.12118722E-10-2.58820189E-14

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

-9.70174588E+04-5.08181942E+01 2.84643751E+00
9.82621644E-09 1.07531569E-12-9.35022937E+04
CF2CL-CHCLF 123a T 5/10C 2.H 1.CL 2.F 3.G
1.57506532E+01 5.20068067E-03-1.99789614E-06
-9.23238608E+04-4.91888084E+01 3.09867538E+00
9.88731137E-09 1.70290326E-12-8.90078436E+04
CCL2F-CHF2
T 5/10C 2.H 1.CL 2.F 3.G
1.55610848E+01 6.09996908E-03-2.48135607E-06
-9.12515676E+04-4.88921795E+01 3.60739669E+00
1.16053898E-08-2.99204578E-13-8.79324545E+04
C2HCl3
T05/08C 2.CL 4. 0. 0.G
1.07946029E+01 4.78341644E-03-1.75748500E-06
-5.24080882E+03-2.45413236E+01 2.52875646E+00
3.00517281E-08-8.02417876E-12-3.30277626E+03
C2HCL4 CHCl2-CCL2 A04/05C 2.H 1.CL 4. 0.G
1.45236396E+01 4.29972946E-03-1.77166296E-06
-2.57510890E+03-4.04511621E+01 3.15151526E+00
3.73697567E-08-9.73947933E-12 1.63836575E+02
C2HCL5
A04/05C 2.H 1.CL 5. 0.G
1.61889108E+01 6.02755857E-03-2.52297714E-06
-2.51861039E+04-5.01366047E+01 3.85594982E+00
2.45552722E-08-3.95375908E-12-2.20748312E+04
C2HF
T 7/11C 2.H 1.F 1. 0.G
6.20949775E+00 3.69584855E-03-1.29973578E-06
1.04017383E+04-8.93525071E+00 1.30649331E+00
4.25956865E-08-1.42675759E-11 1.12860035E+04
C2HF2 CHF=CF(E) T 6/02C 2.H 1.F 2. 0.G
7.87499232E+00 4.77134517E-03-1.76600789E-06
-8.08846630E+03-1.36036843E+01 3.08690083E+00
-3.65234768E-09 3.19176449E-12-6.67208283E+03
C2HF3 CHF=CF2
T 6/11C 2.H 1.F 3. 0.G
9.56303811E+00 6.03922396E-03-2.24656246E-06
-6.23666082E+04-2.23573620E+01 2.00354119E+00
7.09389407E-09 1.96148641E-13-6.03000360E+04
C2HF5
A 4/05C 2.H 1.F 5. 0.G
1.45281312E+01 6.80984691E-03-2.67132939E-06
-1.40296859E+05-4.67174252E+01 2.56680624E+00
-9.02362714E-09 8.52266342E-12-1.36902027E+05
HCCN singlet
T04/09C 2.H 1.N 1. 0.G
5.97312873E+00 3.56298326E-03-1.27603687E-06
6.12120950E+04-5.07922603E+00 4.62983141E+00
-9.03601845E-09 3.88975861E-12 6.17319309E+04
HCCN Triplet
T04/09C 2.H 1.N 1. 0.G
6.03819684E+00 3.42241197E-03-1.20689924E-06
5.52217510E+04-5.90235869E+00 2.66957824E+00
2.83581882E-08-9.84842149E-12 5.59019871E+04
NCCHO
T06/04C 2.H 1.N 1.O 1.G
6.42261995E+00 6.03502826E-03-2.21102350E-06
2.82171279E+03-6.42840578E+00 3.63362859E+00
-8.99834820E-10 1.01583787E-12 3.74108769E+03
HCCNO2
A 1/05C 2.H 1.N 1.O 2.G
9.24323493E+00 6.11883233E-03-2.22735280E-06
3.00082130E+04-2.07147538E+01 1.34403396E+00
2.41124634E-08-5.90505390E-12 3.19357897E+04
NO2HCCNO2 radical T 3/08C 2.H 1.N 2.O 4.G
1.65742874E+01 7.40297624E-03-2.99655898E-06
3.30993324E+04-5.45844892E+01 3.09928568E+00
-1.51336829E-08 1.13217137E-11 3.70090163E+04
HCCO
T 4/09H 1.C 2.O 1. 0.G
5.91479333E+00 3.71408730E-03-1.30137010E-06

4.16333276E-02-3.58348291E-05
1.52680777E+01-9.10998291E+04
200.000 6000.000 1000.
3.37030898E-10-2.07960407E-14
4.20665886E-02-3.74858060E-05
1.54716537E+01-8.65250864E+04
200.000 6000.000 1000.
4.31723583E-10-2.71382312E-14
3.93692225E-02-3.46985212E-05
1.28637631E+01-8.53908360E+04
200.000 6000.000 1000.
2.88222391E-10-1.74502071E-14
3.46949768E-02-4.51599761E-05
1.64273194E+01-1.35013031E+03
200.000 6000.000 1000.
3.07646634E-10-1.92515584E-14
4.41094266E-02-5.75511181E-05
1.62607402E+01 2.62477813E+03
200.000 6000.000 1000.
4.42668370E-10-2.78828019E-14
4.56073672E-02-4.99565523E-05
1.21373851E+01-1.92927785E+04
200.000 6000.000 1000.
2.06830940E-10-1.22578311E-14
2.77924488E-02-4.86268691E-05
1.39346815E+01 1.25586475E+04
200.000 6000.000 1000.
2.90903847E-10-1.76623863E-14
1.60213261E-02-7.49407266E-06
1.15973919E+01-5.11154596E+03
200.000 6000.000 1000.
3.71316848E-10-2.25981353E-14
2.74140646E-02-2.30032301E-05
1.65697402E+01-5.86733313E+04
200.000 6000.000 1000.
4.54433791E-10-2.81433657E-14
3.63877723E-02-1.93606756E-05
1.56968804E+01-1.34704270E+05
200.000 6000.000 1000.
2.05620620E-10-1.22948660E-14
4.31798004E-03 4.65184927E-06
2.58603630E+00 6.33293142E+04
200.000 6000.000 1000.
1.92501169E-10-1.14296828E-14
1.90287196E-02-3.17732835E-05
1.01148044E+01 5.73143654E+04
200.000 6000.000 1000.
3.61593143E-10-2.18401729E-14
1.18741728E-02-5.03742673E-06
8.57237760E+00 5.30641974E+03
200.000 6000.000 1000.
3.63050837E-10-2.18882152E-14
3.33183494E-02-3.93939158E-05
1.87890785E+01 3.35142299E+04
200.000 3500.000 1000.
5.16982382E-10-3.22543486E-14
3.91027214E-02-1.69246052E-05
1.61401993E+01 3.94969729E+04
200.000 6000.000 1000.
2.06473345E-10-1.21476759E-14

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

1.93596301E+04-5.50567269E+00 1.87607969E+00
3.05402541E-08-1.01281069E-11 2.01633840E+04
C2H2 Vinylidene T 7/11C 2.H 2. 0. 0.G
4.27807305E+00 4.75622626E-03-1.63007378E-06
4.80140478E+04 6.39978600E-01 3.28154941E+00
-1.21077631E-09 9.82041734E-13 4.83191706E+04
C2H2- Vinylidene- T 1/11C 2.H 2.E 1. 0.G
4.23406282E+00 5.23166129E-03-1.90207794E-06
4.14694210E+04 8.80206279E-01 2.71198095E+00
-5.17293129E-09 2.19789533E-12 4.20665582E+04
C2H2 acetylene
g 1/91C 2.H 2. 0. 0.G
4.65878489E+00 4.88396667E-03-1.60828888E-06
2.57594042E+04-3.99838194E+00 8.08679682E-01
2.80152958E-08-8.50075165E-12 2.64289808E+04
C2H2+ Acetylene+ T 9/11C 2.H 2.E -1. 0.G
4.73377797E+00 4.74945750E-03-1.61753088E-06
1.58688657E+05-3.80939790E+00 5.04052436E-01
2.88795470E-08-8.86135114E-12 1.59478506E+05
C2H2Br2 trans
T 5/08C 2.H 2.BR 2. 0.G
8.74334988E+00 6.36278019E-03-2.26606526E-06
8.64829034E+03-1.48421721E+01 3.86369973E+00
-1.08161112E-08 6.58651057E-12 1.00837802E+04
CHBr2CHBr2
T 5/08C 2.H 2.BR 4. 0.G
1.38384295E+01 7.38727913E-03-2.84064783E-06
-1.05439074E+03-3.42535742E+01 5.80270227E+00
8.55036556E-09 5.36557671E-13 1.03106058E+03
CHCL=CH*
A 8/05C 2.H 2.CL 1. 0.G
6.57992662E+00 5.50498054E-03-1.93056595E-06
3.05524286E+04-7.26735678E+00 1.75764780E+00
6.31043021E-09 1.19854774E-13 3.17529714E+04
C2H2FCl 1,1-FCl T 9/02C 2.H 2.F 1.CL 1.G
8.38519082E+00 6.88965435E-03-2.50358771E-06
-2.31789264E+04-1.68056385E+01 9.12415579E-01
1.67416393E-08-3.16508383E-12-2.12920536E+04
C2H2CL2 1,1T10/10C 2.H 2.CL 2. 0.G
8.72532719E+00 6.52036240E-03-2.35515054E-06
-3.05938603E+03-1.79281778E+01 1.09096136E+00
2.66327558E-08-6.88457658E-12-1.24748716E+03
C2H2CL2 EquilibriuT 5/10C 2.H 2.CL 2. 0.G
8.69447423E+00 6.54382105E-03-2.36250428E-06
-2.90045984E+03-1.66953847E+01 3.16930340E+00
-1.40963241E-09 3.02712632E-12-1.35237424E+03
C2H2Cl3 1,1,1-Tr T 8/08C 2.H 2.CL 3. 0.G
1.28814098E+01 4.84112794E-03-1.70531628E-06
4.16854880E+03-3.59731028E+01 9.01667949E-01
7.56031207E-08-2.34841675E-11 6.50926522E+03
C2H2F2 equil
RUS 91C 2.H 2.F 2. 0.G
8.95189658E+00 7.14641061E-03-2.79505418E-06
-4.42668961E+04-2.29204220E+01 1.28301801E+00
-4.40973912E-09 3.38826355E-12-4.17798395E+04
C2H2F2 FC-1132A T 6/11C 2.H 2.F 2. 0.G
8.95189658E+00 7.14641061E-03-2.79505418E-06
-4.38495534E+04-2.29204220E+01 1.28301801E+00
-4.40973912E-09 3.38826355E-12-4.13624968E+04
1,2-C2H2F2-cis
RUS 91C 2.H 2.F 2. 0.G
7.64662972E+00 7.55622756E-03-2.74600447E-06
-4.00302113E+04-1.46982798E+01 2.69825023E+00
-3.23557844E-08 1.47696831E-11-3.82972358E+04
1,2-C2H2F2-trans RUS 91C 2.H 2.F 2. 0.G
7.73658780E+00 7.46809856E-03-2.71232867E-06

2.21205418E-02-3.58869325E-05
1.36968290E+01 2.14444387E+04
200.000 6000.000 1000.
2.54622680E-10-1.48860086E-14
6.97642650E-03-2.38527914E-06
5.92035686E+00 4.95846418E+04
298.150 6000.000 1000.
3.09415962E-10-1.86174915E-14
6.76920203E-03 1.34829762E-06
9.50496771E+00 4.31787321E+04
200.000 6000.000 1000.
2.46974544E-10-1.38605959E-14
2.33615762E-02-3.55172234E-05
1.39396761E+01 2.74459950E+04
298.150 6000.000 1000.
2.51560123E-10-1.46612317E-14
2.41659024E-02-3.65855472E-05
1.61450844E+01 1.60432545E+05
200.000 6000.000 1000.
3.63852742E-10-2.17043359E-14
1.69650318E-02-3.41691773E-06
1.09130325E+01 1.19413315E+04
200.000 6000.000 1000.
4.75293725E-10-2.90500582E-14
3.15075021E-02-2.75658232E-05
6.66453492E+00 3.93515433E+03
200.000 6000.000 1000.
3.06672838E-10-1.81536735E-14
2.07031239E-02-1.84481964E-05
1.70686824E+01 3.30467417E+04
200.000 6000.000 1000.
4.07384367E-10-2.45254671E-14
3.11141994E-02-3.24490541E-05
2.09030401E+01-1.98920923E+04
200.000 6000.000 1000.
3.81702547E-10-2.29160447E-14
3.38226307E-02-4.14124457E-05
1.99995964E+01 2.64597673E+02
200.000 6000.000 1000.
3.82759308E-10-2.29733966E-14
2.08998746E-02-1.24510950E-05
1.19943240E+01 4.10126393E+02
200.000 6000.000 1000.
2.71889852E-10-1.61421474E-14
5.76069918E-02-9.43546438E-05
2.10954179E+01 8.64324945E+03
200.000 6000.000 1000.
4.77439020E-10-2.97191427E-14
2.31903824E-02-9.70095198E-06
1.82378552E+01-4.04593897E+04
200.000 6000.000 1000.
4.77439020E-10-2.97191427E-14
2.31903824E-02-9.70095198E-06
1.82378552E+01-4.00420470E+04
200.000 6000.000 1000.
4.46890910E-10-2.69075698E-14
1.23878271E-02 1.53768601E-05
1.28259603E+01-3.68632667E+04
200.000 6000.000 1000.
4.41227895E-10-2.65588270E-14

3
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1
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1
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3
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1
2
3
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1
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1
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1
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2

-3.96779496E+04-1.52286382E+01 2.82321391E+00
-2.39558133E-08 1.12741216E-11-3.80129641E+04
C2H2F3
T05/10C 2.H 2.F 3. 0.G
1.04196726E+01 7.36770349E-03-2.69156205E-06
-6.62311443E+04-2.69446012E+01 1.33889893E+00
1.69890772E-08-2.63168642E-12-6.39072774E+04
C2H2F4 1,1,1,2
T 5/03C 2.H 2.F 4. 0.G
1.25551115E+01 8.40186071E-03-3.12077291E-06
-1.14846319E+05-3.80374329E+01 2.29239681E+00
-2.19456612E-08 1.29970288E-11-1.11790431E+05
C2H2F4 1,1,2,2
T 5/03C 2.H 2.F 4. 0.G
1.19960865E+01 8.98721146E-03-3.36363101E-06
-1.11106791E+05-3.53416069E+01 3.98924014E+00
-4.89142700E-08 2.21225708E-11-1.08315425E+05
C2H2I2 trans
T 9/11C 2.H 2.I 2. 0.G
8.84243211E+00 6.28408711E-03-2.23947266E-06
2.16558236E+04-1.32794558E+01 4.26602579E+00
-8.74341578E-09 5.61021410E-12 2.29961870E+04
C2H2(NO2)2
A 5/05C 2.H 2.N 2.O 4.G
1.65193214E+01 1.09827653E-02-4.28160802E-06
-1.84003069E+03-5.69855940E+01 4.46008116E+00
-7.10366591E-08 3.20870069E-11 2.35482654E+03
CH2CN Radical
T01/03C 2.H 2.N 1. 0.G
6.14873620E+00 6.06600240E-03-2.17174620E-06
2.86491222E+04-6.59235995E+00 2.63064017E+00
9.86551140E-09-2.46033517E-12 2.95791691E+04
CH2NC Radical
A12/04C 2.H 2.N 1. 0.G
5.74237273E+00 6.28074654E-03-2.21501557E-06
4.08948870E+04-4.10984142E+00 3.36758699E+00
5.55784400E-09-1.42571504E-12 4.15787507E+04
NCCH2O Radical
T06/04C 2.H 2.N 1.O 1.G
7.26373035E+00 7.91027386E-03-2.87373023E-06
1.81836123E+04-1.08309486E+01 2.96391901E+00
-8.15626290E-09 4.80224808E-12 1.95498379E+04
NCCH2OO Radical T06/04C 2.H 2.N 1.O 2.G
9.10481741E+00 8.95969753E-03-3.25670683E-06
1.77397623E+04-1.81425839E+01 4.25158957E+00
-2.46314402E-08 1.13320529E-11 1.94457826E+04
CH2CO ketene
g 4/02C 2.H 2.O 1. 0.G
5.75871449E+00 6.35124053E-03-2.25955361E-06
-8.08533464E+03-4.96490444E+00 2.13241136E+00
9.35336040E-09-2.01724844E-12-7.14808520E+03
HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G
6.37509678E+00 5.49429011E-03-1.88136576E-06
8.93277676E+03-8.24498007E+00 2.05541154E+00
3.09890632E-08-9.89799902E-12 9.76872113E+03
C2H2O+ Ethynol+ T 8/11C 2.H 2.O 1.E -1.G
6.22419418E+00 5.63172644E-03-1.93175416E-06
1.26059235E+05-2.38694310E+00 2.09974756E+00
2.32034452E-08-6.89865022E-12 1.26917134E+05
C2H2O2 HOCCOH
T12/09C 2.H 2.O 2. 0.G
7.72169310E+00 6.36506216E-03-2.16196388E-06
-6.14618954E+03-7.16586536E+00 4.39325253E+00
1.11664618E-08-2.96370197E-12-5.32331950E+03
C2H2O2 HOCH=C=O T11/09C 2.H 2.O 2. 0.G
7.25265886E+00 7.09713194E-03-2.49703662E-06
-2.14840657E+04-9.51330315E+00 3.35107651E+00
-6.25820983E-09 4.05044001E-12-2.03011991E+04
O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G
8.72506895E+00 6.33096819E-03-2.35574814E-06

1.39737055E-02 8.79179901E-06
1.17612525E+01-3.65144789E+04
200.000 6000.000 1000.
4.39589510E-10-2.65341109E-14
3.59382186E-02-3.61256389E-05
1.90644764E+01-6.21975799E+04
200.000 6000.000 1000.
5.12284572E-10-3.10110291E-14
3.03108483E-02-5.33713985E-06
1.62830568E+01-1.09844116E+05
200.000 6000.000 1000.
5.54000254E-10-3.35654907E-14
1.72571738E-02 2.36853869E-05
9.12364634E+00-1.06235966E+05
200.000 6000.000 1000.
3.59699502E-10-2.14602191E-14
1.65013135E-02-4.40885176E-06
1.08271554E+01 2.49479524E+04
200.000 6000.000 1000.
7.24664741E-10-4.47051889E-14
2.38752905E-02 3.45147187E-05
9.91351088E+00 4.92548472E+03
200.000 6000.000 1000.
3.49750387E-10-2.09004207E-14
1.73644377E-02-1.70284117E-05
1.12776223E+01 3.10031788E+04
200.000 6000.000 1000.
3.53105406E-10-2.09509914E-14
1.31552658E-02-1.05147237E-05
8.18621025E+00 4.30849202E+04
200.000 6000.000 1000.
4.67365314E-10-2.81206990E-14
1.64646465E-02-3.33503209E-06
1.22143247E+01 2.11220163E+04
200.000 6000.000 1000.
5.29969111E-10-3.19048942E-14
1.46469491E-02 9.70672093E-06
8.75950789E+00 2.14068370E+04
200.000 6000.000 1000.
3.62321512E-10-2.15855515E-14
1.81319455E-02-1.74093315E-05
1.33807969E+01-5.84267744E+03
200.000 6000.000 1000.
2.93803536E-10-1.71771901E-14
2.52003372E-02-3.80821654E-05
1.22271534E+01 1.12217316E+04
298.150 6000.000 1000.
3.02068210E-10-1.76780163E-14
2.29280293E-02-3.11240152E-05
1.74900032E+01 1.28329872E+05
200.000 6000.000 1000.
3.35928348E-10-1.95761664E-14
1.78015703E-02-1.81564391E-05
9.51277067E+00-3.36199054E+03
200.000 6000.000 1000.
3.97702132E-10-2.35907799E-14
1.55375306E-02-4.45397177E-06
1.11760714E+01-1.86612868E+04
200.000 6000.000 1000.
3.89782853E-10-2.37486912E-14

3
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1
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1
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1
2
3
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1
2

-2.91024131E+04-2.03903909E+01 4.68412461E+00
-5.79018239E-08 2.31669328E-11-2.71985007E+04
C2H2O2 Oxyranone A 3/05C 2.H 2.O 2. 0.G
6.91336960E+00 8.18722427E-03-2.96773847E-06
-2.43827377E+04-1.12906510E+01 2.28414754E+00
-3.70111422E-08 1.64078245E-11-2.26733657E+04
C2H2O4 Oxalic ac T 1/11C 2.H 2.O 4. 0.G
1.12722652E+01 9.20912718E-03-3.36003185E-06
-9.11842566E+04-2.98400221E+01 1.32062401E+00
2.51281741E-08-5.73719072E-12-8.86539815E+04
C2H3 Vinyl Radi ATcT/AC 2.H 3. 0. 0.G
4.15026763E+00 7.54021341E-03-2.62997847E-06
3.38566380E+04 1.72812235E+00 3.36377642E+00
-3.72986942E-08 1.51590176E-11 3.44749589E+04
C2H3+ Vinylium ATcT/AC 2.H 3.E -1. 0.G
5.10636990E+00 6.93432850E-03-2.51037737E-06
1.32996534E+05-4.37010064E+00 2.04325538E+00
1.75610106E-08-5.45672895E-12 1.33705367E+05
C2H3T 1/09C 2.H 3.E 1. 0.G
3.93261660E+00 8.23094631E-03-2.99360649E-06
2.53767749E+04 1.87862804E+00 2.67142518E+00
-2.04366544E-08 7.52411990E-12 2.61705273E+04
C2H3Br Bromoethy T 4/07C 2.H 3.BR 1. 0.G
6.26544676E+00 8.40448044E-03-2.96022704E-06
6.27917135E+03-5.89080021E+00 2.44081829E+00
-2.10890514E-08 1.00995615E-11 7.55967704E+03
CH2BRCOOH
T 6/03C 2.H 3.O 2.BR 1.G
1.00461497E+01 1.01587879E-02-3.64523517E-06
-5.01944638E+04-2.10806685E+01 3.28778149E+00
-1.95187664E-08 1.05257632E-11-4.80901664E+04
CH3CBr3 111
T 5/08C 2.H 3.BR 3. 0.G
1.24133808E+01 8.14476767E-03-2.94327674E-06
-4.24145475E+03-3.16562586E+01 4.62366755E+00
1.61131195E-08-3.42366464E-12-2.17217926E+03
C2H3CL
T 6/11C 2.H 3.CL 1. 0.G
6.32341000E+00 8.52343039E-03-3.04197672E-06
-4.64920470E+01-7.74958634E+00 2.27191109E+00
-2.73077584E-08 1.26573716E-11 1.36544369E+03
CH3COCL Acetyl-CL T 8/11C 2.H 3.O 1.CL 1.G
7.35807500E+00 9.86662096E-03-3.53399320E-06
-3.21099457E+04-1.08901115E+01 3.98840455E+00
-1.82292411E-08 7.97984259E-12-3.08300405E+04
C2H3CLO2
T 6/03C 2.H 3.O 2.CL 1.G
9.86255544E+00 1.03234542E-02-3.69940268E-06
-5.54766294E+04-2.14716622E+01 3.46827272E+00
-2.70228098E-08 1.31588252E-11-5.33700009E+04
CH3CCl3 1,1,1T11/03C 2.H 3.CL 3. 0.G
1.20555087E+01 8.44253446E-03-3.04587523E-06
-2.19789258E+04-3.40314769E+01 2.56424495E+00
2.42267750E-08-5.60184447E-12-1.95749809E+04
C2H3F
RUS 91C 2.H 3.F 1. 0.G
5.92787061E+00 8.89384427E-03-3.17971566E-06
-1.94885049E+04-7.04448245E+00 2.61149895E+00
-4.33824699E-08 1.85254269E-11-1.80934696E+04
C2H3F2 Radical
T 3/10C 2.H 3.F 2. 0.G
7.91546531E+00 9.57950282E-03-3.47976770E-06
-3.96924350E+04-1.43834079E+01 3.32323811E+00
-1.58936263E-08 7.52557891E-12-3.80948577E+04
C2H3F3 FC-143A T11/03C 2.H 3.F 3. 0.G

4.78012819E-04 4.26390768E-05
4.51187184E+00-2.55074562E+04
200.000 6000.000 1000.
4.82153718E-10-2.89963354E-14
1.08506892E-02 2.00544938E-05
1.49008612E+01-2.13982823E+04
200.000 6000.000 1000.
5.44513077E-10-3.26156659E-14
4.15622114E-02-4.46405609E-05
2.04222500E+01-8.67603743E+04
200.000 6000.000 1000.
4.15974048E-10-2.45407509E-14
2.65765722E-04 2.79620704E-05
7.91510092E+00 3.56701718E+04
298.150 6000.000 1000.
4.15437961E-10-2.52447676E-14
1.91613874E-02-2.33884102E-05
1.06437825E+01 1.34991719E+05
298.150 6000.000 1000.
4.87108880E-10-2.93151333E-14
4.09406440E-03 1.57747950E-05
1.04295399E+01 2.72515157E+04
200.000 6000.000 1000.
4.71565331E-10-2.79679290E-14
1.33416754E-02 7.36029379E-06
1.50863318E+01 8.90852257E+03
200.000 6000.000 1000.
5.84523562E-10-3.47813484E-14
2.29632669E-02-1.48600560E-07
1.51126493E+01-4.61241853E+04
200.000 6000.000 1000.
4.77278219E-10-2.86681963E-14
3.19898912E-02-3.12395319E-05
8.09298025E+00 3.82444666E+02
200.000 6000.000 1000.
4.88915441E-10-2.91775277E-14
1.25087140E-02 1.21343633E-05
1.47576437E+01 2.65800390E+03
200.000 6000.000 1000.
5.69390569E-10-3.40391822E-14
1.26776612E-02 7.80938688E-06
8.16675719E+00-2.90406771E+04
200.000 6000.000 1000.
5.93409957E-10-3.53481899E-14
2.00080426E-02 7.43233801E-06
1.33548825E+01-5.14281659E+04
200.000 6000.000 1000.
4.93404612E-10-2.96165491E-14
3.93928228E-02-4.26660423E-05
1.38735787E+01-1.73912834E+04
200.000 6000.000 1000.
5.11681548E-10-3.05632459E-14
6.68683582E-03 2.76818258E-05
1.26328255E+01-1.68500609E+04
200.000 6000.000 1000.
5.65937055E-10-3.40536441E-14
1.61808724E-02 3.41102075E-06
1.08884230E+01-3.63825649E+04
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
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1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
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1
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3
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1
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1
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3
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1
2
3
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1

1.00540918E+01 1.02515900E-02-3.70172133E-06 5.99863654E-10-3.60117460E-14

-9.50222221E+04-2.72330585E+01 1.75260632E+00 3.04395701E-02-1.49788607E-05
-5.70775683E-09 5.66225345E-12-9.26184281E+04 1.62401353E+01-9.08838885E+04
CH3CD3
T11/03C 2.H 3.D 3. 0.G 200.000 6000.000 1000.
5.72054997E+00 1.42190397E-02-5.14923700E-06 8.35625242E-10-5.02013874E-14
-1.59059093E+04-9.00312825E+00 3.37893166E+00 2.96664746E-03 4.53525569E-05
-5.95543887E-08 2.34320292E-11-1.43709688E+04 7.43314023E+00-1.29376235E+04
C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 1000.
6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14
1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06
-2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04
CH3CN Methyl-Cya T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000.
5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14
6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05
-2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03
CH3NC Methyl-Iso T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000.
4.97319556E+00 9.82585931E-03-3.53150585E-06 5.70121357E-10-3.41242359E-14
1.74116304E+04-2.23784096E+00 5.06585777E+00-2.94992510E-03 3.52827212E-05
-4.04524450E-08 1.48573373E-11 1.80461340E+04 4.42065468E-01 1.96641976E+04
NCCH2OH
T06/04C 2.H 3.N 1.O 1.G 200.000 6000.000 1000.
7.59341176E+00 9.44576002E-03-3.33630854E-06 5.32676082E-10-3.16483188E-14
-9.13477281E+03-1.33107264E+01 2.90218571E+00 1.63746784E-02 5.68147561E-06
-2.10178429E-08 1.02633942E-11-7.58531275E+03 1.22670504E+01-5.97871721E+03
NCCH2OOH
A08/04C 2.H 3.N 1.O 2.G 200.000 6000.000 1000.
9.50764347E+00 1.00845926E-02-3.63251862E-06 5.84207205E-10-3.48052126E-14
-2.03333938E+02-1.92980150E+01 4.71323293E+00 1.82104447E-02 1.77781876E-06
-1.68344816E-08 8.64210464E-12 1.34399499E+03 6.62658109E+00 3.54516141E+03
NITROETHYLENE
T11/97C 2H 3N 1O 2G 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

1.00660026E+01 1.04932532E-02-3.92096997E-06
-3.10704319E+02-2.61804452E+01 2.75930739E+00
-4.77968933E-08 2.14789743E-11 2.29629458E+03
CH2=CH-NO2 Nitroe T 5/10C 2.H 3.N 1.O 2.G
1.00660749E+01 1.04932463E-02-3.92098164E-06
-7.63649799E+02-2.61809986E+01 2.75938813E+00
-4.77983241E-08 2.14793085E-11 1.84339622E+03
CH3C(O)O-NO2
T10/05C 2.H 3.N 1.O 4.G
1.30726705E+01 1.34926148E-02-5.15307133E-06
-4.20015166E+04-3.82747733E+01 4.58677580E+00
-2.89638384E-08 1.36357418E-11-3.90455021E+04
CH3C(O)O-ONO2
T10/05C 2.H 3.N 1.O 5.G
1.55408388E+01 1.40048576E-02-5.36494736E-06
-3.70096529E+04-5.01761792E+01 4.24490450E+00
-1.82736208E-08 1.08141896E-11-3.34193059E+04
CH3CO ACETYL RAD IU2/03C 2.H 3.O 1. 0.G
0.53137165E+01 0.91737793E-02-0.33220386E-05
-0.36450414E+04-0.16757558E+01 0.40358705E+01
-0.39247565E-07 0.15296869E-10-0.26820738E+04
CH3CO+ Acetylium TT8/11C 2.H 3.O 1.E -1.G
5.38190942E+00 9.45572763E-03-3.39695691E-06
7.81855758E+04-4.94235171E+00 3.31517723E+00
-2.69576366E-08 1.11130038E-11 7.91705828E+04
CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G
5.91636535E+00 8.84650426E-03-3.14954895E-06
-1.04779892E+03-6.10649981E+00 2.66873956E+00
-2.87681820E-08 1.25030066E-11 2.19438429E+02
C2H3O2 *CH2CH=O T03/10C 2.H 3.O 1. 0.G
6.53928338E+00 7.80238629E-03-2.76413612E-06
-1.18858659E+03-8.72091393E+00 2.79502600E+00
-3.10303145E-08 1.39436139E-11 1.62944975E+02

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

6.47758885E-10-3.93529661E-14
1.70703761E-02 2.37349272E-05
1.46559809E+01 4.00308858E+03
200.000 6000.000 1000.
6.47762354E-10-3.93532421E-14
1.70696034E-02 2.37367727E-05
1.46556012E+01 3.55019358E+03
200.000 6000.000 1000.
8.61746253E-10-5.27499953E-14
2.57381073E-02 7.22442369E-06
8.42920897E+00-3.65209495E+04
200.000 6000.000 1000.
8.99942200E-10-5.52250795E-14
3.67552626E-02-8.51526983E-06
1.03519605E+01-3.06262695E+04
200.000 6000.000 1000.
0.53947456E-09-0.32452368E-13
0.87729487E-03 0.30710010E-04
0.78617682E+01-0.12388039E+04
200.000 6000.000 1000.
5.48225731E-10-3.28062322E-14
6.97633081E-03 1.75092244E-05
7.74260291E+00 8.007592064+04
200.000 6000.000 1000.
5.05413189E-10-3.01304621E-14
9.62329538E-03 1.60617438E-05
1.25694476E+01 1.53380440E+03
200.000 6000.000 1000.
4.42098906E-10-2.62954290E-14
1.01099472E-02 1.61750645E-05
1.23646657E+01 1.53380440E+03

C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 1000.
5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14
1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05
-8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04
C2H3O2 HOCH2C=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 1000.
7.40928461E+00 9.67444701E-03-3.43429218E-06 5.50254219E-10-3.27755647E-14
-2.05911816E+04-9.38925633E+00 4.96762349E+00 4.63780544E-03 2.87003141E-05
-4.05035680E-08 1.63647431E-11-1.93587833E+04 6.03170732E+00-1.74903017E+04
C2H3O2 HOCHCH=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 1000.
7.62957571E+00 8.48056759E-03-2.98126952E-06 4.74600406E-10-2.81443562E-14
-2.43120821E+04-7.85836095E+00 4.27439457E+00 5.71107593E-03 2.99872868E-05
-4.56656119E-08 1.92681844E-11-2.28858866E+04 1.21596114E+01-2.11738476E+04
C2H3O2 COOCH3
T10/07C 2.H 3.O 2. 0.G 200.000 6000.000 1000.
7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14
-2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05
-2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00-1.96506108E+04
C2H4
g 1/00C 2.H 4. 0. 0.G 200.000 6000.000 1000.
3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14
4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05
-6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03
C2H4+
T 1/09C 2.H 4.E -1. 0.G 298.150 6000.000 1000.
3.57247735E+00 1.03704311E-02-3.56044711E-06 5.56560693E-10-3.25462457E-14
1.27595821E+05 6.10250239E+00 3.07281087E+00 8.82261132E-03 4.18611736E-06
-8.85701366E-09 3.68194989E-12 1.27897704E+05 9.43784777E+00 1.29227218E+05
CH2Br-CH2Br
T 1/04C 2.BR 2.H 4. 0.G 200.000 6000.000 1000.
9.36432367E+00 1.10025521E-02-4.09730912E-06 6.76535723E-10-4.11107071E-14
-8.49220956E+03-1.85401970E+01 4.62116185E+00 9.41442414E-03 3.26665289E-05
-5.17217094E-08 2.19245862E-11-6.50317454E+03 9.40527055E+00-4.51018761E+03
CH3-CHBr2
T 6/11C 2.H 4.BR 2. 0.G 200.000 6000.000 1000.
1.04284559E+01 9.15468255E-03-3.33553902E-06 5.43422075E-10-3.27092562E-14
-8.57023200E+03-2.42749041E+01 3.81695253E+00 1.83494402E-02 1.10210199E-05
-3.12896064E-08 1.48605060E-11-6.36201306E+03 1.19104115E+01-4.36586161E+03
C2H4Cl alfaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000.
6.33557579E+00 1.05535090E-02-3.72692346E-06 5.94577539E-10-3.52943207E-14
7.00241054E+03-5.42089862E+00 4.52093357E+00 7.18692942E-03 1.81348982E-05
-2.69955922E-08 1.08742755E-11 7.92869711E+03 6.01920526E+00 9.70805592E+03
C2H4Cl betaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000.
5.99819049E+00 1.11132750E-02-3.98843798E-06 6.43305132E-10-3.84817170E-14
9.04451655E+03-4.15831190E+00 4.59020227E+00 6.37689976E-04 3.84996846E-05
-4.91337133E-08 1.91339874E-11 1.01373505E+04 6.59847208E+00 1.17863407E+04
C2H4ClF 1,1-Chlo T 8/08C 2.H 4.CL 1.F 1.G 200.000 6000.000 1000.
8.38719609E+00 1.15429395E-02-4.11895613E-06 6.62023392E-10-3.95114876E-14
-4.09989398E+04-1.74887371E+01 2.77222709E+00 1.80274774E-02 1.20988116E-05
-3.06480190E-08 1.41831943E-11-3.90491929E+04 1.35856773E+01-3.73683664E+04
CH2Cl-CH2Cl
ATcT/AC 2.CL 2.H 4. 0.G 200.000 6000.000 1000.
9.68476700E+00 1.12630298E-02-4.31576920E-06 7.25209500E-10-4.45818752E-14
-1.99525878E+04-2.39965067E+01 4.68235340E+00 3.93962518E-03 5.07306234E-05
-7.03930514E-08 2.83531047E-11-1.75372415E+04 6.96581596E+00-1.56436158E+04
C2H4Cl2 1,1-Dich T 6/11C 2.H 4.CL 2. 0.G 200.000 6000.000 1000.
9.09567674E+00 1.08697157E-02-3.86741990E-06 6.20397968E-10-3.69782326E-14
-1.91148895E+04-1.97555082E+01 3.18055846E+00 1.94629497E-02 7.84537538E-06
-2.67053479E-08 1.28978565E-11-1.71561838E+04 1.25299229E+01-1.53202053E+04
C2H4O2CL2
T01/97C 2H 4O 2CL 2G 200.000 6000.000 1000.

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

1.55129087E+01 1.03537432E-02-3.85668118E-06
-3.39225403E+04-5.01703472E+01 2.43416999E+00
5.34704665E-09 3.11610278E-12-3.03007573E+04
C2H4F alfa-Fluor T 4/10C 2.H 4.F 1. 0.G
5.75331333E+00 1.11537753E-02-3.96206053E-06
-1.17172690E+04-3.95888581E+00 4.74843909E+00

2
3
4
1
2
3

6.37648016E-10-3.88430532E-14
4.58166561E-02-3.41051998E-05
1.74771898E+01-2.78278816E+04
200.000 6000.000 1000.
6.34664198E-10-3.77832181E-14
5.09114984E-04 3.62637445E-05

-4.54978044E-08 1.75184149E-11-1.07767888E+04 4.50273732E+00-9.09966697E+03

C2H4F beta-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 1000.
6.17560952E+00 1.07042948E-02-3.78369889E-06 6.04072338E-10-3.58779020E-14
-1.00598272E+04-5.63727120E+00 4.38588734E+00 4.44184913E-03 2.81593156E-05
-3.89282386E-08 1.56055864E-11-9.03176880E+03 6.28370097E+00-7.34746654E+03
C2H4F2 HFC-152 T 9/10C 2.H 4.F 2. 0.G 200.000 6000.000 1000.
1.00315710E+01 1.11994308E-02-4.26519119E-06 7.11447245E-10-4.35028559E-14
-5.88192068E+04-2.85864919E+01 5.58943786E+00-1.13537115E-02 9.78443079E-05
-1.22110880E-07 4.76646013E-11-5.59730411E+04 2.61081947E+00-5.41655491E+04
C2H4F2 HFC-152a T 6/11C 2.F 2.H 4. 0.G 200.000 6000.000 1000.
7.67995887E+00 1.22243125E-02-4.37573530E-06 7.04756402E-10-4.21223621E-14
-6.36471392E+04-1.47344376E+01 3.25212905E+00 1.18717590E-02 2.57923969E-05
-4.29488908E-08 1.82237758E-11-6.18388446E+04 1.11051557E+01-6.01899571E+04
(CH2I)2 DiIodoet T 9/11C 2.H 4.I 2. 0.G 200.000 6000.000 1000.
8.99792320E+00 1.13468659E-02-4.02538767E-06 6.44386096E-10-3.83491665E-14
5.04473925E+03-1.48316454E+01 4.91611766E+00 9.85177542E-03 2.94591465E-05
-4.77833646E-08 2.04817633E-11 6.71549379E+03 9.12984712E+00 8.79462530E+03
C2H4O vinyl alco T03/10C 2.H 4.O 1. 0.G 200.000 6000.000 1000.
7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14
-1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06
-1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04
C2H4O OXYRANE
L 8/88C 2H 4O 1
0G 200.000 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

0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13

-0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04
-0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04
CH3CHO Acetaldehy L 8/88C 2H 4O 1
0G 200.000 6000.000 1000.

2
3
4
1

0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13

-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05
C2H4O- Acetalde T 8/11C 2.H 4.O 1.E 1.G 298.150 6000.000 1000.
5.67450200E+00 1.16560818E-02-4.24331335E-06 6.90949475E-10-4.16051947E-14
-9.39152427E+03-3.94952611E+00 3.87000269E+00 5.37882936E-03 2.35266108E-05
-2.99887734E-08 1.09499453E-11-8.23341949E+03 8.38649055E+00-6.68674402E+03
C2H4O2 acetaldeh T11/09C 2.H 4.O 2. 0.G 200.000 6000.000 1000.
6.91088832E+00 1.23280849E-02-4.38373062E-06 7.03055164E-10-4.19009846E-14
-4.00211587E+04-6.96132551E+00 6.14926095E+00-5.96828114E-03 5.96003337E-05
-7.16663578E-08 2.74014411E-11-3.88356849E+04 1.86644598E+00-3.68696787E+04
CH3COOH
g 6/00C 2.H 4.O 2. 0.G 200.000 6000.000 1000.
7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14
-5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05
-5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01-5.19873137E+04
C2H4O2+ CH3COOH+ T 8/11C 2.H 4.O 2.E -1.G 298.150 6000.000 1000.
7.84748155E+00 1.32422705E-02-5.13410586E-06 8.70236660E-10-5.38279314E-14
1.03067936E+05-1.53850393E+01 1.32659489E+00 2.34219123E-02-2.11451166E-06
-1.12288445E-08 5.36690386E-12 1.05433094E+05 2.06480551E+01 1.06831311E+05
C2H4O2 HG(O)OCH3 T 7/11C 2.H 4.O 2. 0.G 200.000 6000.000 1000.
6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14
-4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05
-8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04
C2H4O3 HOCH2COOH T 8/03C 2.H 4.O 3. 0.G 200.000 6000.000 1000.
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04
(HCOOH)2 DIMER g 6/01H 4.C 2.O 4. 0.G 200.000 6000.000 1000.
1.16290877E+01 1.48350430E-02-5.39529730E-06 8.78327649E-10-5.28913935E-14
-1.03759141E+05-3.25539474E+01 5.12766712E+00 1.68445847E-02 2.91126892E-05
-5.07453504E-08 2.15546790E-11-1.01180748E+05 4.89873978E+00-9.87361420E+04
C2H5 ethyl radic IU1/07C 2.H 5. 0. 0.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

4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14

1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05
-5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04
C2H5+ Ethyl cat T 7/11C 2.H 5.E -1. 0.G 298.150 6000.000 1000.
4.51216952E+00 1.21494198E-02-4.29520899E-06 6.85862484E-10-4.07424866E-14
1.07008271E+05-1.65830449E+00 2.18581188E+00 8.68221475E-03 1.98613711E-05
-2.90897285E-08 1.13718311E-11 1.08177421E+05 1.28725734E+01 1.09338374E+05
C2H5- Ethyl anio T 7/11C 2.H 5.E 1. 0.G 298.150 6000.000 1000.
4.66552747E+00 1.24688799E-02-4.51362795E-06 7.32101899E-10-4.39606976E-14
1.42369193E+04-2.35820915E+00 1.80036726E+00 1.32986725E-02 7.56686833E-06
-1.55255634E-08 6.16857594E-12 1.54822601E+04 1.44296633E+01 1.66492072E+04
C2H5Br
ATcT/AC 2.H 5.BR 1. 0.G 200.000 6000.000 1000.
6.95002116E+00 1.28709161E-02-4.60446763E-06 7.41067324E-10-4.42632344E-14
-1.06394105E+04-1.00517817E+01 3.62900361E+00 6.37387681E-03 3.97846545E-05
-5.78493445E-08 2.39750833E-11-9.02251371E+03 1.07167737E+01-7.40873485E+03
BrC2H4OH ATcT C T 7/11C 2.H 5.O 1.BR 1.G 200.000 6000.000 1000.
9.09810264E+00 1.27482258E-02-4.46427461E-06 7.08490316E-10-4.19127568E-14
-3.04612030E+04-1.78056974E+01 3.37269618E+00 1.68569661E-02 2.26813656E-05
-4.54484327E-08 2.05860362E-11-2.84250725E+04 1.42911026E+01-2.65499711E+04
C2H5CL
T06/11C 2.H 5.CL 1. 0.G 200.000 6000.000 1000.
6.77417343E+00 1.30492053E-02-4.67370081E-06 7.52809912E-10-4.49899075E-14
-1.65816334E+04-1.05157529E+01 3.58369774E+00 5.02103864E-03 4.39001544E-05
-6.22537878E-08 2.56063949E-11-1.49469870E+04 9.85386437E+00-1.33784192E+04
ClC2H4OH ATcT C T 7/11C 2.H 5.O 1.CL 1.G 200.000 6000.000 1000.
8.83347592E+00 1.30143842E-02-4.56709437E-06 7.25868907E-10-4.29855768E-14
-3.59426847E+04-1.77645837E+01 3.29692646E+00 1.55882422E-02 2.61100777E-05
-4.87088753E-08 2.16772781E-11-3.39041549E+04 1.36162832E+01-3.20836706E+04
C2H5CLO2
T01/97C 2H 5O 2CL 1G 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

1.15961106E+01 1.46988166E-02-5.56315884E-06 9.24997440E-10-5.64231971E-14

-3.06724523E+04-3.20337220E+01 3.19878206E+00 2.50806853E-02 1.51506919E-05
-4.08074392E-08 1.89776224E-11-2.77443750E+04 1.43864750E+01-2.56137283E+04
C2H5F
T 6/11C 2.H 5.F 1. 0.G 200.000 6000.000 1000.
6.18081698E+00 1.35890229E-02-4.87040213E-06 7.84862029E-10-4.69209214E-14
-3.58341343E+04-7.96594699E+00 4.00577312E+00-3.11043983E-04 5.57188865E-05
-7.28404563E-08 2.90642195E-11-3.43213851E+04 7.92813391E+00-3.27788408E+04
FC2H4OH ATcT C T 7/11C 2.H 5.O 1.F 1.G 200.000 6000.000 1000.
8.09431582E+00 1.37687296E-02-4.86041044E-06 7.75609878E-10-4.60619283E-14
-5.47148138E+04-1.49326638E+01 3.70077938E+00 1.04757814E-02 3.59870877E-05
-5.59705286E-08 2.35390631E-11-5.28211263E+04 1.13051082E+01-5.10336749E+04
C2H5I
ATcT/AC 2.H 5.I 1. 0.G 200.000 6000.000 1000.
7.97461860E+00 1.28549646E-02-4.59993101E-06 7.40450718E-10-4.42307467E-14
-4.37826965E+03-1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05
-3.10554440E-08 1.46462936E-11-2.52381380E+03 1.49681231E+01-8.47554456E+02
IC2H4OH
T 9/11C 2.H 5.I 1.O 1.G 200.000 6000.000 1000.
8.66482987E+00 1.41417601E-02-4.99265774E-06 7.96793535E-10-4.73238005E-14
-2.19508561E+04-1.67170365E+01 4.08070878E+00 1.14618353E-02 3.47887057E-05
-5.48634796E-08 2.30956318E-11-2.00007499E+04 1.05058787E+01-1.80648048E+04
NH2CH2C(O)OH
T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 1000.
1.04280565E+01 1.41734637E-02-4.97241630E-06 7.86325514E-10-4.63337386E-14
-5.15744846E+04-2.19428452E+01 2.15850684E+00 2.95219643E-02 2.14978903E-06
-2.87489338E-08 1.52877693E-11-4.90362594E+04 2.22831375E+01-4.71111443E+04
C2H5NO2 NitroEth T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 1000.
9.29092218E+00 1.61241540E-02-5.95122756E-06 9.76015021E-10-5.90147816E-14
-1.73718622E+04-2.11218316E+01 4.43720206E+00 8.25501813E-03 5.01013815E-05
-7.12335325E-08 2.88207797E-11-1.49913491E+04 9.09921108E+00-1.29860093E+04
C2H5NO3 EtNitrate T06/10C 2.H 5.N 1.O 3.G 200.000 6000.000 1000.
1.21643589E+01 1.69576945E-02-6.41389027E-06 1.06794641E-09-6.52240812E-14
-2.42021013E+04-3.77101876E+01 3.65328660E+00 1.99454003E-02 3.75082751E-05
-6.52184413E-08 2.78223648E-11-2.08315245E+04 1.12569939E+01-1.86401517E+04

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

C2H5N3 Ethyl Azyd A12/04C 2.H 5.N 3. 0.G 200.000 6000.000 1000.
8.45447539E+00 1.82737204E-02-6.90153724E-06 1.13973210E-09-6.90183206E-14
2.79139524E+04-1.89068556E+01 3.12866430E+00 1.66008875E-02 3.04096708E-05
-4.97574008E-08 2.05155505E-11 3.02464801E+04 1.27193417E+01 3.20971718E+04
C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000.
6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14
-4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05
-4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03
C2H5O- Ethoxy a T 8/11C 2.H 5.O 1.E 1.G 298.150 6000.000 1000.
5.60271948E+00 1.44833784E-02-5.28185233E-06 8.61137450E-10-5.19004263E-14
-2.51161257E+04-5.48046164E+00 3.88372350E+00 3.62648836E-03 3.51129473E-05
-4.19767979E-08 1.49671213E-11-2.37279385E+04 7.57798845E+00-2.21744877E+04
C2H5O CH2CH2OH T05/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000.
7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14
-6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05
-3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03
C2H5O CH3CH*OH
T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 1000.
6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14
-9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05
-4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03
C2H5O+ CH3C*HOH+ T08/11C 2.H 5.O 1.E -1.G 298.150 6000.000 1000.
5.50385517E+00 1.37897604E-02-4.85148796E-06 7.72187876E-10-4.57680453E-14
6.95543458E+04-4.64258701E+00 2.68209398E+00 1.20727100E-02 1.65744477E-05
-2.68361777E-08 1.06754734E-11 7.08504967E+04 1.23760095E+01 7.22851978E+04
C2H5O- CH3C*HOH- T08/11C 2.H 5.O 1.E 1.G 298.150 6000.000 1000.
6.84195991E+00 1.23350454E-02-4.37118087E-06 6.99224927E-10-4.15909399E-14
-7.74897294E+03-9.52238007E+00 2.73686117E+00 2.06277200E-02-7.16876459E-06
-3.02068315E-09 2.28832499E-12-6.39368976E+03 1.25982451E+01-4.72908205E+03
C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 1000.
5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14
-2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05
-2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02
C2H5O2 HOCH2CH2O T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 1000.
7.58428721E+00 1.43740979E-02-5.10671374E-06 8.15279734E-10-4.84032333E-14
-2.27651071E+04-9.23005718E+00 6.13357017E+00-6.35577514E-03 7.27612203E-05
-8.99937127E-08 3.50732453E-11-2.12275131E+04 4.07629916E+00-1.91997287E+04
C2H5O2 HOCH2C*HO T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 1000.
8.59824247E+00 1.25009736E-02-4.31593745E-06 6.75073388E-10-3.94924873E-14
-2.86549311E+04-1.34388128E+01 5.17814747E+00 3.74290406E-03 5.05538715E-05
-7.19063043E-08 2.98502407E-11-2.69783399E+04 8.23089080E+00-2.49494823E+04
C2H5O2 C2H5OO
T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 1000.
8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14
-7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05
-6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03
C2H5S ethyl thio T11/08C 2.H 5.S 1. 0.G 200.000 6000.000 1000.
6.06146203E+00 1.35096776E-02-4.79809612E-06 7.68421362E-10-4.57369490E-14
8.87147183E+03-5.21760983E+00 4.12080784E+00 6.77995700E-03 2.82399071E-05
-3.90230535E-08 1.53781094E-11 1.00274180E+04 7.80653672E+00 1.17370255E+04
C2H6
g 8/88C 2.H 6. 0. 0.G 200.000 6000.000 1000.
4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14
-1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05
-7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04
C2H6- Ethane ani T 7/11C 2.H 6.E 1. 0.G 298.150 6000.000 1000.
5.73313123E+00 1.46155489E-02-5.38662704E-06 8.84188763E-10-5.35341391E-14
-4.66703887E+03-1.00648256E+01 1.34656638E+00 1.59809653E-02 1.28320060E-05
-2.35894561E-08 9.22262609E-12-2.77288074E+03 1.56005995E+01-1.58999147E+03
Bi(CH3)2 HF298 T04/09BI 1.C 2.H 6. 0.G 200.000 6000.000 1000.
8.71255588E+00 1.27909537E-02-4.40201846E-06 6.89479162E-10-4.03835921E-14
2.84442200E+04-1.41921332E+01 1.65002609E+00 4.28821919E-02-5.55774660E-05
4.06890316E-08-1.18931969E-11 2.98902877E+04 1.97205989E+01 3.18719925E+04

1
2
3
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1
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3
4
1
2
3
4
1
2
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4
1
2
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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

CH3-N*-CH3
T10/10C 2.H 6.N 1. 0.G 200.000 6000.000 1000.
6.51947990E+00 1.52842779E-02-5.42514094E-06 8.68466317E-10-5.16752370E-14
1.60207986E+04-5.72125083E+00 4.35206979E+00 2.20630036E-03 5.25356948E-05
-6.99538041E-08 2.80551471E-11 1.74911221E+04 9.92896542E+00 1.92259075E+04
CH2-NH-CH3
A09/04C 2.H 6.N 1. 0.G 200.000 6000.000 1000.
6.97606586E+00 1.44632740E-02-5.03598536E-06 7.95670852E-10-4.69087405E-14
1.56142819E+04-1.14299775E+01 3.14378173E+00 1.40061918E-02 2.35060038E-05
-4.17414861E-08 1.82376254E-11 1.71384932E+04 1.08365098E+01 1.88321380E+04
C2H6N2 Azomethan T01/10C 2.H 6.N 2. 0.G 200.000 6000.000 1000.
7.44029497E+00 1.74495867E-02-6.27722116E-06 1.01407900E-09-6.07284936E-14
1.42005352E+04-1.06530409E+01 6.30579599E+00-2.32740063E-03 6.22189203E-05
-7.46638521E-08 2.80325474E-11 1.56923083E+04 9.15375069E-01 1.78843203E+04
(CH3)2N-NO2
T10/99C 2H 6N 2O 2G 200.000 6000.000 1000.

1
2
3
4
1
2
3
4
1
2
3
4
1

1.24703937E+01 1.86034893E-02-6.89301702E-06 1.13154966E-09-6.84339128E-14

-6.24684007E+03-3.95039089E+01 4.22510053E+00 2.24381715E-02 3.20605902E-05
-5.84889497E-08 2.50090693E-11-3.01379947E+03 7.74519704E+00-5.77304014E+02
C2H5OH(L) McBrid P12/84C 2.H 6.O 1. 0.C 159.000 390.000 390.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.56212501E+00 6.05917882E-02-4.59385998E-04
1.40542149E-06-1.08065385E-09-3.65331092E+04-3.17590773E+01-3.33765910E+04
C2H5OH
L 8/88C 2H 6O 1
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13

-0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04
-0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05
C2H6O CH3OCH3
T03/10C 2.H 6.O 1. 0.G 200.000 6000.000 1000.
5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14
-2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05
-6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04
C2H6O2 Peroxyeth T02/10C 2.H 6.O 2. 0.G 200.000 6000.000 1000.
9.58691079E+00 1.48603589E-02-5.29787964E-06 8.47317148E-10-5.03436325E-14
-2.38367900E+04-2.28310676E+01 4.14672004E+00 9.78668137E-03 4.91492257E-05
-7.42532076E-08 3.11169441E-11-2.14671219E+04 9.84024999E+00-1.94936072E+04
C2H6O2 1,2-diOl T05/07C 2.H 6.O 2. 0.G 200.000 6000.000 1000.
7.91471937E+00 1.58415156E-02-5.53486929E-06 8.73346629E-10-5.14003705E-14
-5.06036554E+04-1.23696999E+01 6.12883088E+00-7.72943096E-03 8.65891028E-05
-1.09211943E-07 4.32667518E-11-4.88825925E+04 3.34129960E+00-4.68292178E+04
CH2OOCH3
T12/10C 2.H 6.O 2. 0.G 200.000 6000.000 1000.
1.04078451E+01 1.56960067E-02-5.77179854E-06 9.47186201E-10-5.74289209E-14
-1.99986102E+04-2.96876016E+01 5.86458153E+00 2.81675280E-03 5.83992747E-05
-7.31378593E-08 2.72790608E-11-1.73521140E+04 3.50761136E-01-1.50940945E+04
C2H6S (C2H5SH) T11/08C 2.H 6.S 1. 0.G 200.000 6000.000 1000.
6.32502214E+00 1.54070231E-02-5.45709466E-06 8.72281676E-10-5.18467041E-14
-8.26561807E+03-5.41769249E+00 5.40529602E+00 2.42610602E-03 4.12377755E-05
-5.18768956E-08 1.99031036E-11-7.22408589E+03 3.16335395E+00-5.23345332E+03
C2H6S (CH3SCH3) T12/08C 2.H 6.S 1. 0.G 200.000 6000.000 1000.
6.46633952E+00 1.55897399E-02-5.49135107E-06 8.74455165E-10-5.18380108E-14
-7.34925770E+03-8.01940674E+00 5.28055093E+00 2.44703498E-03 4.47525603E-05
-5.76668384E-08 2.25740377E-11-6.22993885E+03 2.04977549E+00-4.25469691E+03
C2H6S2 (CH3SSCH3) T12/08C 2.H 6.S 2. 0.G 200.000 6000.000 1000.
8.66744614E+00 1.53613187E-02-5.38418885E-06 8.48499416E-10-4.98817416E-14
-5.82973381E+03-1.15626016E+01 6.42098234E+00 1.10345565E-02 2.22539025E-05
-3.40780175E-08 1.38117698E-11-4.67328713E+03 2.63989643E+00-2.13263223E+03
SB(CH3)2
T04/09SB 1.C 2.H 6. 0.G 200.000 6000.000 1000.
6.74202280E+00 1.59118082E-02-5.63150175E-06 8.99396716E-10-5.34173531E-14
1.42205311E+04-4.60822517E+00 4.74741966E+00 1.27189509E-02 1.70266233E-05
-2.86489118E-08 1.20242266E-11 1.52304029E+04 7.86382523E+00 1.73106533E+04
CH3-NH-CH3
A09/04C 2.H 7.N 1. 0.G 200.000 6000.000 1000.
6.04266054E+00 1.81505461E-02-6.40296907E-06 1.02080428E-09-6.05674188E-14

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
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1
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1
2
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1
2
3
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1
2
3
4
1
2

-5.07188602E+03-8.95081700E+00 4.84262853E+00-2.23650748E-03 6.82702875E-05

-8.54283982E-08 3.33024641E-11-3.62971842E+03 2.86477868E+00-1.83523118E+03
C2H5NH2 Et-amin T 7/11C 2.H 7.N 1. 0.G 200.000 6000.000 1000.
6.32493839E+00 1.76575862E-02-6.17090139E-06 9.77516780E-10-5.77372896E-14
-9.00803453E+03-9.89967541E+00 3.89535332E+00 5.25551488E-03 5.18067952E-05
-7.09274284E-08 2.87011677E-11-7.47885738E+03 7.07511548E+00-5.75277292E+03
(CH3)2N-NH*
A10/04C 2.H 7.N 2. 0.G 200.000 6000.000 1000.
7.94121637E+00 1.96086909E-02-7.11650271E-06 1.15466458E-09-6.93050294E-14
2.09691279E+04-1.71912552E+01 3.09064932E+00 1.73629496E-02 3.01166251E-05
-4.98285239E-08 2.07770639E-11 2.31080463E+04 1.17272562E+01 2.49786689E+04
*CH2(CH3)-N-NH2 T 2/07C 2.H 7.N 2. 0.G 200.000 6000.000 1000.
9.24072869E+00 1.71697391E-02-5.96838001E-06 9.41907149E-10-5.54852305E-14
2.70244973E+04-2.01283471E+01 2.29771601E+00 3.30028106E-02-1.10780085E-05
-1.02852712E-08 7.39126266E-12 2.90716287E+04 1.64347339E+01 3.11088543E+04
CH3-NH-NH-CH3 Sy T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 1000.
8.19444240E+00 2.19114364E-02-7.91705523E-06 1.27708162E-09-7.62825877E-14
8.51591857E+03-1.75013084E+01 5.41669242E+00 2.50625018E-03 7.35471056E-05
-9.60748911E-08 3.79944655E-11 1.05653849E+04 3.29278506E+00 1.27696261E+04
(CH3)2-N-NH2 U T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 1000.
1.00991722E+01 1.96942065E-02-7.01998170E-06 1.12731748E-09-6.72363206E-14
6.39011154E+03-2.86818626E+01 3.29841167E+00 1.74056072E-02 4.64342989E-05
-7.52764190E-08 3.19715794E-11 9.21024915E+03 1.13157939E+01 1.12438732E+04
CCN Radical
ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 1000.
5.51786423E+00 1.95500288E-03-7.53385165E-07 1.27744269E-10-7.82860791E-15
7.97839404E+04-3.83516102E+00 3.40722586E+00 9.44213617E-03-1.30137091E-05
1.06894447E-08-3.68570001E-12 8.03329359E+04 6.78654202E+00 8.16728827E+04
CNC
ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 1000.
5.93219820E+00 1.57955995E-03-6.12495852E-07 1.03897382E-10-6.43334740E-15
7.92421706E+04-6.60234593E+00 3.98662721E+00 5.23128299E-03-6.00388565E-07
-3.37882585E-09 1.75803055E-12 7.98756324E+04 3.89919746E+00 8.12856079E+04
OCCN
g /01C 2.N 1.O 1. 0.G 200.000 6000.000 1000.
6.73206516E+00 3.16535587E-03-1.21983158E-06 2.11386461E-10-1.32957980E-14
2.29243121E+04-6.22708465E+00 4.17831827E+00 1.30289906E-02-1.93104852E-05
1.71821589E-08-6.20330248E-12 2.35717677E+04 6.48584348E+00 2.52570506E+04
C2N2 Dicyanogen ATcT/AC 2.N 2. 0. 0.G 200.000 6000.000 1000.
6.70549520E+00 3.64271185E-03-1.30939702E-06 2.16421413E-10-1.31193815E-14
3.48824335E+04-1.04803146E+01 2.32928126E+00 2.61540993E-02-4.90009889E-05
4.61923035E-08-1.64325831E-11 3.56900732E+04 9.86348075E+00 3.71976220E+04
C2N2+ NC-CN+ H T 9/11C 2.N 2.E -1. 0.G 298.150 6000.000 1000.
6.89744290E+00 3.41975279E-03-1.27933116E-06 2.12072960E-10-1.29278320E-14
1.90828241E+05-1.07661989E+01 3.64279409E+00 1.60592856E-02-2.27952386E-05
1.82537952E-08-5.92362658E-12 1.91606802E+05 5.29830686E+00 1.93238567E+05
C2N2Hg (CN)2Hg
T10/10C 2.N 2.HG 1. 0.G 200.000 6000.000 1000.
9.40308167E+00 3.23546278E-03-1.16875850E-06 1.89237718E-10-1.13471594E-14
-4.77569394E+04-1.35032605E+01 4.39103077E+00 3.64692796E-02-8.11855906E-05
8.22233460E-08-3.02503893E-11-4.71502382E+04 8.10841753E+00-4.47891698E+04
Hg(CNO)2 Fulminat T10/10HG 1.C 2.N 2.O 2.G 200.000 6000.000 1000.
1.28478827E+01 5.79819666E-03-2.16001672E-06 3.57133261E-10-2.17332705E-14
4.33158723E+04-3.30649767E+01 2.90402098E+00 5.71106802E-02-1.10740733E-04
1.05062360E-07-3.75148655E-11 4.51193841E+04 1.30742018E+01 4.77351329E+04
C2(NO2)2
A 1/05C 2.N 2.O 4. 0.G 200.000 6000.000 1000.
1.49179250E+01 6.67809195E-03-2.60703718E-06 4.39898434E-10-2.70718721E-14
3.63490468E+04-4.64070026E+01 3.67763481E+00 3.74702265E-02-3.06683850E-05
7.87653935E-09 1.04579070E-12 3.94733196E+04 1.17296150E+01 4.19803471E+04
C2(NO2)4 NO HF
A 6/05C 2.N 4.O 8. 0.G 200.000 6000.000 1000.
2.93745614E+01 9.52232507E-03-4.15475512E-06 7.43640117E-10-4.73972776E-14
-1.11737134E+04-1.18329714E+02 5.73270594E+00 6.71446931E-02-3.79861174E-05
-1.32109381E-08 1.37580306E-11-4.33836220E+03 5.47592016E+00
N/A
Hexanitroethane T11/99C 2N 6O 12
0G 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

4.21870612E+01 1.23800129E-02-5.52306964E-06 1.00910711E-09-6.53407906E-14

5.66970453E+03-1.69918944E+02 1.06751275E+01 1.00230936E-01-1.00773651E-04
5.18003948E-08-1.19450365E-11 1.46844877E+04-6.42835467E+00 2.15286289E+04
C2O (CCO)
T 8/11C 2.O 1. 0. 0.G 200.000 6000.000 1000.
5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15
4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05
1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4.55661248E+04
C2S2 S=C=C=S
g 6/01C 2.S 2. 0. 0.G 200.000 6000.000 1000.
7.55839728E+00 3.57346918E-03-1.44439554E-06 2.47666128E-10-1.53533628E-14
4.26904697E+04-1.15835580E+01 2.93494482E+00 2.52355574E-02-4.45369876E-05
4.04727658E-08-1.41864967E-11 4.36250292E+04 1.03727472E+01 4.53015271E+04
C3 singlet
T04/09C 3. 0. 0. 0.G 200.000 6000.000 1000.
4.80363533E+00 2.14513832E-03-1.07293374E-06 2.60738413E-10-2.01634398E-14
9.72408769E+04 3.89374482E-01 5.43290497E+00-4.46759757E-03 1.49323279E-05
-1.47954918E-08 5.01427143E-12 9.73400585E+04-1.58722640E+00 9.88663633E+04
C3Br2 BrC*=C=CBr* T 3/08C 3.BR 2. 0. 0.G 200.000 6000.000 1000.
1.01638968E+01 2.77667962E-03-1.05896957E-06 1.77781236E-10-1.09325783E-14
7.01089996E+04-1.90666656E+01 3.30785244E+00 3.36404102E-02-5.89516167E-05
5.13273304E-08-1.72755208E-11 7.14962581E+04 1.36421017E+01 7.35501479E+04
C3BR3 Allene Rad. T06/07C 3.BR 3. 0. 0.G 200.000 6000.000 1000.
1.27776056E+01 3.17065847E-03-1.21289917E-06 2.04022493E-10-1.25630625E-14
4.98061682E+04-2.72462128E+01 4.44060622E+00 4.02240313E-02-6.97675821E-05
6.00874964E-08-2.00577275E-11 5.15062066E+04 1.26178402E+01 5.41108881E+04
C3Br3 1,2,3 CyRad T07/07C 3.BR 3. 0. 0.G 200.000 6000.000 1000.
1.28738387E+01 3.14753638E-03-1.22045952E-06 2.07058253E-10-1.28235862E-14
5.92270144E+04-2.44086154E+01 3.78077921E+00 4.06542529E-02-6.59705840E-05
5.39200032E-08-1.73893011E-11 6.11971498E+04 1.97121645E+01 6.36468439E+04
C3Br4 PerBrAllene T06/07C 3.BR 4. 0. 0.G 200.000 6000.000 1000.
1.55724531E+01 3.40305682E-03-1.30886129E-06 2.20929768E-10-1.36362827E-14
3.28405665E+04-4.01093035E+01 5.07977591E+00 5.10555796E-02-9.07965123E-05
7.90758670E-08-2.65407681E-11 3.49278913E+04 9.80964904E+00 3.80532443E+04
ClC*=C=CCl* birad T 1/08C 3.CL 2. 0. 0.G 200.000 6000.000 1000.
1.00836954E+01 2.84925956E-03-1.08525650E-06 1.82040943E-10-1.11880232E-14
5.91016113E+04-2.05779316E+01 3.81527369E+00 2.97273166E-02-4.94946088E-05
4.17595300E-08-1.37889601E-11 6.04286374E+04 9.63469062E+00 6.25261804E+04
(-ClC=C=CCl-) cy T 6/07C 3.CL 2. 0. 0.G 298.150 5000.000 1000.
1.29970514E+01-1.53202361E-03 6.00721836E-07-9.70932268E-11 5.86000829E-15
2.15498772E+04-4.25774959E+01 3.36066968E+00 3.55611244E-02-5.33472098E-05
3.45554830E-08-8.16686645E-12 2.35937300E+04 4.36141150E+00 2.57694079E+04
C3Cl3 123Cy-Radic T07/07C 3.CL 3. 0. 0.G 200.000 6000.000 1000.
1.25058656E+01 3.51976800E-03-1.36521471E-06 2.31662484E-10-1.43493212E-14
4.35219413E+04-3.16727000E+01 2.60760333E+00 4.21844819E-02-6.38673214E-05
4.88743916E-08-1.49214234E-11 4.57426148E+04 1.68009386E+01 4.79203167E+04
C3Cl3 triClallene T01/08C 3.CL 3. 0. 0.G 200.000 6000.000 1000.
1.25879625E+01 3.35556135E-03-1.28320856E-06 2.15800351E-10-1.32861533E-14
3.31647393E+04-2.87807624E+01 4.42852756E+00 3.85066763E-02-6.47738496E-05
5.48501326E-08-1.81486574E-11 3.48806549E+04 1.04992217E+01 3.74400748E+04
Cl2C=C=CCL(O*)
T 4/08C 3.CL 3.O 1. 0.G 200.000 6000.000 1000.
1.46069591E+01 4.39743404E-03-1.69924735E-06 2.87655254E-10-1.77886860E-14
6.36756884E+03-3.80070852E+01 3.35205841E+00 4.95004976E-02-7.73725353E-05
6.15742524E-08-1.94792608E-11 8.86601215E+03 1.69090969E+01 1.14944751E+04
C3CL4 PerClAllene T05/07C 3.CL 4. 0. 0.G 200.000 6000.000 1000.
1.50526071E+01 3.93519133E-03-1.51722728E-06 2.56499930E-10-1.58484619E-14
1.10578082E+04-4.34084639E+01 2.89988671E+00 5.62602747E-02-9.46435481E-05
7.87158839E-08-2.55212747E-11 1.35763330E+04 1.50008598E+01 1.62488661E+04
C3D4 Cyclopropen T11/09C 3.D 4. 0. 0.G 200.000 6000.000 1000.
8.59810183E+00 9.91579102E-03-3.71969042E-06 6.17742529E-10-3.77056185E-14
2.79428599E+04-2.29962523E+01 1.15899506E-01 3.04749081E-02-1.66248896E-05
-3.03795042E-09 4.44627174E-12 3.04643645E+04 2.15877781E+01 3.17026499E+04
C3D6 Cyclopropan T11/09C 3.D 6. 0. 0.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

1.02482013E+01 1.40698915E-02-5.27968485E-06
-8.44386896E+02-3.47480602E+01-1.18500731E+00
-2.83414756E-08 1.57551705E-11 2.76763246E+03
C3F Radical
A 7/05C 3.F 1. 0. 0.G
7.03171830E+00 2.90941364E-03-1.10990795E-06
6.54694442E+04-8.15279504E+00 4.38610072E+00
5.33167678E-09-1.60169978E-12 6.62665052E+04
C3F3 PerFOroargylA12/04C 3.F 3. 0. 0.G
1.12378484E+01 4.72022510E-03-1.81319626E-06
-2.02557682E+04-2.73469146E+01 2.76396544E+00
3.86565828E-08-1.21457550E-11-1.82047635E+04
C3F4 PerFAllene A12/04C 3.F 4. 0. 0.G
1.31232153E+01 5.83382768E-03-2.24315688E-06
-7.14789913E+04-3.76087467E+01 2.39178498E+00
3.11694452E-08-8.01916112E-12-6.87659176E+04
C3F6 CF2=CF-CF3 A11/04C 3.F 6. 0. 0.G
1.87296098E+01 5.74055067E-03-2.31302367E-06
-1.46123551E+05-6.59853551E+01 2.35781302E+00
3.68109988E-08-7.92990472E-12-1.41947032E+05
C3F7 CF3CF*CF3 M T12/99C 3F 7
0
0G

8.76989997E-10-5.35365583E-14
3.61683427E-02-2.53516885E-06
2.65463496E+01 3.95092435E+03
200.000 6000.000 1000.
1.86328934E-10-1.14568532E-14
1.00099976E-02-9.11997924E-06
5.70938026E+00 6.79483400E+04
200.000 6000.000 1000.
3.05774873E-10-1.88599788E-14
3.57836163E-02-5.06266174E-05
1.47800354E+01-1.61668418E+04
200.000 6000.000 1000.
3.78529136E-10-2.33580739E-14
4.14799223E-02-4.99529342E-05
1.64654537E+01-6.65926743E+04
200.000 6000.000 1000.
4.01017749E-10-2.51741915E-14
5.80498289E-02-6.67557556E-05
1.68586208E+01-1.39184698E+05
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

2.05301132E+01 7.60062764E-03-2.96491015E-06 5.04882378E-10-3.13452721E-14

-1.69702083E+05-7.19281430E+01 3.14241614E+00 6.03443070E-02-6.17598017E-05
2.79379580E-08-4.02551172E-12-1.65147364E+05 1.66897624E+01-1.62020670E+05
C3F8 FC-218
T 1/94C 3F 8
0
0G 298.150 5000.000 1000.

2
3
4
1

0.23380508E+02 0.71509045E-02-0.30004329E-05
-0.22034342E+06-0.89673706E+02 0.16732611E+01
0.25054365E-07-0.94876882E-12-0.21484389E+06
C3H Radical HCCC A 7/05C 3.H 1. 0. 0.G
6.14184491E+00 3.39661013E-03-1.21915444E-06
8.44225753E+04-6.44480148E+00 3.34917187E+00
2.51382364E-08-8.85285352E-12 8.49863168E+04
C3HBr2* Radical T02/08C 3.H 1.BR 2. 0.G
1.05206434E+01 4.97123335E-03-1.81045440E-06
4.68151450E+04-2.01458045E+01 2.71123904E+00
5.18401944E-08-1.69296272E-11 4.84474934E+04
C3HBr2*1,1-RadicalT02/08C 3.H 1.BR 2. 0.G
1.12263133E+01 4.19017982E-03-1.49485122E-06
4.50245988E+04-2.33204033E+01 2.82156892E+00
6.92627879E-08-2.32744155E-11 4.65937239E+04
C3HBr2O* Radica T07/08C 3.H 1.BR 2.O 1.G
1.26973672E+01 5.84180451E-03-2.15683631E-06
1.89436080E+04-2.77394211E+01 3.46029101E+00
5.00254585E-08-1.57713882E-11 2.10156099E+04
C3HBr2O* Radical T03/08C 3.H 1.BR 2.O 1.G
1.25022756E+01 6.12224585E-03-2.28218505E-06
2.42472616E+04-2.78986223E+01 5.22277798E+00
2.50476577E-08-7.24091692E-12 2.61111026E+04
C3HBr3 BromoAlleneT06/07C 3.H 1.BR 3. 0.G
1.31407448E+01 5.38801220E-03-1.97950228E-06
2.95674908E+04-3.06291072E+01 3.83137355E+00
5.16210482E-08-1.61053615E-11 3.15957244E+04
C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G
1.03875921E+01 5.09665596E-03-1.85704852E-06
3.58215658E+04-2.04692375E+01 3.59526673E+00
3.78028277E-08-1.19482910E-11 3.73346272E+04
C3HCl2*1,1-RadicalT02/08C 3.H 1.CL 2. 0.G
1.09739356E+01 4.44710027E-03-1.59510551E-06
3.36887053E+04-2.49689732E+01 2.00434345E+00

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

0.55566723E-09-0.37865981E-13
0.72542284E-01-0.70291850E-04
0.20590469E+02-0.21169268E+06
200.000 6000.000 1000.
1.97782838E-10-1.18312807E-14
1.65822626E-02-2.77115653E-05
6.80362439E+00 8.65225703E+04
200.000 6000.000 1000.
2.95093947E-10-1.77880068E-14
3.86578392E-02-6.23209171E-05
1.74145349E+01 5.05179211E+04
200.000 6000.000 1000.
2.40421349E-10-1.43619816E-14
4.42975471E-02-7.89597871E-05
1.61701729E+01 4.88321452E+04
200.000 6000.000 1000.
3.54755689E-10-2.15188715E-14
4.25935534E-02-6.35923425E-05
1.74146111E+01 2.34700253E+04
200.000 6000.000 1000.
3.77619342E-10-2.29959864E-14
3.06178726E-02-3.69504316E-05
8.80599634E+00 2.87487681E+04
200.000 6000.000 1000.
3.24545259E-10-1.96433758E-14
4.32357726E-02-6.57286763E-05
1.46271729E+01 3.41734438E+04
200.000 6000.000 1000.
3.02771651E-10-1.82537668E-14
3.23935874E-02-4.79316734E-05
1.26733558E+01 3.94919407E+04
200.000 6000.000 1000.
2.57496681E-10-1.54222418E-14
4.56328379E-02-7.85723356E-05

6.71701021E-08-2.21669431E-11 3.54266582E+04
ClHC=C=CCl(O*)
T 7/08C 3.H 1.CL 2.O 1.G
1.23941504E+01 6.15882078E-03-2.28222585E-06
8.09192711E+03-2.96799301E+01 2.87459127E+00
4.10466276E-08-1.20899198E-11 1.03273381E+04
Cl2C=C=CH(O*)
T 3/08C 3.H 1.CL 2.O 1.G
1.22512414E+01 6.38152303E-03-2.38425931E-06
1.37315525E+04-2.97221153E+01 4.09812502E+00
2.38747129E-08-6.30670531E-12 1.58296179E+04
C3HCL3 TriClAllenT05/07C 3.H 1.CL 3. 0.G
1.26850305E+01 5.85275907E-03-2.16094436E-06
1.33326275E+04-3.27480570E+01 2.61999714E+00
4.53978870E-08-1.32785108E-11 1.56223829E+04
C3F7H FC227EA
T12/99C 3H 1F 7
0G

1.75273302E+01 3.74805837E+04
200.000 6000.000 1000.
3.76277113E-10-2.28616302E-14
4.15061203E-02-5.67132585E-05
1.74070529E+01 1.26035646E+04
200.000 6000.000 1000.
3.95105135E-10-2.40860479E-14
3.31193046E-02-3.81659130E-05
1.14947815E+01 1.82305334E+04
200.000 6000.000 1000.
3.55450987E-10-2.15622968E-14
4.42900191E-02-6.23186585E-05
1.67204192E+01 1.79049522E+04
200.000 6000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.03195617E+01 1.04618873E-02-3.99351610E-06 6.70976809E-10-4.12886922E-14

-1.96070480E+05-7.39087817E+01 3.19381844E+00 5.64358210E-02-4.24435538E-05
6.01422805E-09 4.21730731E-12-1.91302556E+05 1.47970140E+01-1.88203033E+05
C3HN Cyano-Acety A 2/05C 3.H 1.N 1. 0.G 200.000 6000.000 1000.
7.44515032E+00 5.27107604E-03-1.86735278E-06 2.98683734E-10-1.77665376E-14
4.16450237E+04-1.46187448E+01 5.87779106E-01 3.84323486E-02-6.61566501E-05
5.72555769E-08-1.89892637E-11 4.29066005E+04 1.74909167E+01 4.43097371E+04
C3H2(1)CyPropen T12/00C 3.H 2. 0. 0.G 200.000 6000.000 1000.
5.69445684E+00 6.53821901E-03-2.35907266E-06 3.82037384E-10-2.29227460E-14
5.49264274E+04-6.96163733E+00 3.18167129E+00-3.37611741E-04 3.95343765E-05
-5.49792422E-08 2.28335240E-11 5.61816758E+04 9.06482468E+00 5.73666999E+04
C3H2(3) H2C*-CC* T12/00C 3.H 2. 0. 0.G 200.000 6000.000 1000.
6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14
7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05
1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04
C3H2(3) *HC=C=CH* S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 1000.
7.47247827E+00 4.57765160E-03-1.56482125E-06 2.43991965E-10-1.42462924E-14
8.83321441E+04-1.27113314E+01 3.74356467E+00 2.51955211E-02-4.62608277E-05
4.34360520E-08-1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04
C3H2(1) HCC-CH** S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 1000.
6.74647935E+00 5.43300689E-03-1.92072371E-06 3.06675624E-10-1.82157001E-14
9.59157420E+04-1.02270830E+01 2.87526884E+00 1.99235624E-02-2.41971222E-05
1.66378231E-08-4.69230977E-12 9.68191728E+04 8.88674315E+00 9.83788582E+04
C3H2BR2 1,3 Dib T06/07C 3.H 2.BR 2. 0.G 200.000 6000.000 1000.
1.06977448E+01 7.38187465E-03-2.65309084E-06 4.28609852E-10-2.56762591E-14
2.60836688E+04-2.32167143E+01 2.81962796E+00 3.36504926E-02-3.62801358E-05
1.96202684E-08-3.98079099E-12 2.80295999E+04 1.63398525E+01 3.00822923E+04
C3H2Cl ClAllene T05/07C 3.H 2.CL 1. 0.G 200.000 6000.000 1000.
8.79339584E+00 6.16620068E-03-2.15998684E-06 3.42903826E-10-2.02911924E-14
3.62804692E+04-1.68646760E+01 1.44785633E+00 3.80091682E-02-5.84384413E-05
4.69334326E-08-1.48297935E-11 3.77782780E+04 1.83449724E+01 3.94687927E+04
C3H2CL2 1,2 Dic T05/07C 3.H 2.CL 2. 0.G 200.000 6000.000 1000.
1.03331198E+01 7.75152916E-03-2.79678347E-06 4.53008968E-10-2.71876983E-14
1.54593515E+04-2.42610808E+01 2.59184869E+00 3.07038429E-02-2.61040807E-05
8.06653577E-09 4.55540100E-13 1.74936375E+04 1.52565360E+01 1.94166151E+04
C3HCl2OH
T05/07C 3.H 2.CL 2.O 1.G 200.000 6000.000 1000.
1.24073623E+01 7.97731621E-03-2.84599398E-06 4.57801976E-10-2.73525067E-14
-5.20298535E+03-3.15881511E+01 3.15709608E+00 3.99226464E-02-4.67895625E-05
2.89518465E-08-7.27289255E-12-2.95193121E+03 1.46502483E+01-5.95808532E+02
C3H2F3 CF3-CH=CH* A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 1000.
1.27774168E+01 7.93163451E-03-2.88750413E-06 4.67651599E-10-2.80481227E-14
-5.02306417E+04-3.79660841E+01 6.81987133E-01 4.69264463E-02-4.86400872E-05
2.20469507E-08-2.75414626E-12-4.72313621E+04 2.29560885E+01-4.53297573E+04
C3H2F3 CF3-C*=CH2 A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 1000.
1.25859962E+01 8.12317961E-03-2.95982852E-06 4.80631726E-10-2.89086264E-14

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

-4.99277916E+04-3.65971752E+01 1.34293581E+00
1.98066011E-08-2.52757681E-12-4.70859152E+04
C3H2F4 CF3-CF=CF3 T 1/10C 3.H 2.F 4. 0.G
1.43109945E+01 9.44785369E-03-3.52268169E-06
-1.03384074E+05-4.69130460E+01 1.00153498E+00
1.64791672E-08-3.13155879E-13-9.99486839E+04
C3H2N CH=CHCN
A12/04C 3.H 2.N 1. 0.G
6.99670220E+00 7.50618110E-03-2.68300369E-06
5.04796219E+04-1.01552187E+01 2.15324611E+00
7.77214839E-10 2.02897347E-12 5.18184058E+04
C3H3 Propargyl T 7/11C 3.H 3. 0. 0.G
7.14221719E+00 7.61902211E-03-2.67460030E-06
3.95709594E+04-1.25848690E+01 1.35110873E+00
3.76310220E-08-1.18541128E-11 4.07679941E+04
C3H3 1-propynyl T 7/11C 3.H 3. 0. 0.G
5.07601725E+00 9.54327408E-03-3.41355348E-06
6.13160707E+04-2.15967259E+00 4.44068226E+00
-3.79521360E-08 1.47291017E-11 6.20011226E+04
C3H3- CH3CC*T 9/11C 3.H 3.E 1. 0.G
5.00962285E+00 9.91354926E-03-3.59115171E-06
2.79671768E+04-1.76912877E+00 3.70093689E+00
-1.85780553E-08 6.68067094E-12 2.87995456E+04
C3H3 allenyl
T06/09C 3.H 3. 0. 0.G
6.32980309E+00 8.34146204E-03-2.93568490E-06
3.92839304E+04-8.87103848E+00 1.31886167E+00
-3.52008462E-09 4.05500469E-12 4.06655512E+04
C3H3+ CH2=C=CH+ T04/09C 3.H 3.E -1. 0.G
7.32007334E+00 7.81719634E-03-2.83178925E-06
1.41520820E+05-1.62677634E+01 1.54909604E+00
4.66367517E-09 2.21539202E-13 1.43166102E+05
C3H3 *CH(CH=CH) T01/09C 3.H 3. 0. 0.G
6.27723528E+00 8.43464859E-03-2.98119131E-06
5.59626828E+04-1.13351064E+01 2.17577002E+00
-4.87186927E-08 2.15448208E-11 5.75182952E+04
C3H3 CH2(CH=C*) T10/11C 3.H 3. 0. 0.G
5.92612449E+00 8.76873956E-03-3.10581617E-06
6.04112470E+04-6.89606439E+00 2.08920077E+00
-3.70403392E-08 1.65742897E-11 6.18316423E+04
C3H3Cl 1-Cl-1Prop A01/05C 3.H 3.CL 1. 0.G
7.44950828E+00 1.02120055E-02-3.65216636E-06
1.91733144E+04-1.20833043E+01 4.62329724E+00
-9.69193752E-09 4.35320141E-12 2.02385699E+04
C3H3Cl CH2CL-CCH T08/10C 3.H 3.CL 1. 0.G
8.20467119E+00 9.34314543E-03-3.29667634E-06
1.84901272E+04-1.54035319E+01 1.89838967E+00
8.07352729E-09-9.35843512E-14 2.01376311E+04
C3H3Cl 3CyCLPropenT08/10C 3.H 3.CL 1. 0.G
8.38834895E+00 9.27817207E-03-3.29813123E-06
2.53718767E+04-1.88157076E+01 1.78933136E+00
-3.15448091E-08 1.57448191E-11 2.74534624E+04
C3H3Cl Chloro-Al T08/10C 3.H 3.CL 1. 0.G
8.12464702E+00 9.52645048E-03-3.38842423E-06
1.77528222E+04-1.54952187E+01 2.17405917E+00
-8.72361210E-09 6.26710622E-12 1.94870299E+04
C3H3F2 *CF2CH=CH2 T08/10C 3.H 3.F 2. 0.G
1.20299700E+01 9.70691406E-03-3.73228920E-06
-3.17724415E+04-3.43106125E+01 1.41349839E+00
1.39241732E-08-9.09220611E-13-2.89448894E+04
C3H3F3 CF3-CH=CH2 A10/04C 3.H 3.F 3. 0.G
1.22166309E+01 1.11177411E-02-4.07566929E-06

4.37082126E-02-4.41291023E-05
2.02494155E+01-4.50947551E+04
200.000 6000.000 1000.
5.79391979E-10-3.50621207E-14
4.98007666E-02-4.61878165E-05
2.07746963E+01-9.78122362E+04
200.000 6000.000 1000.
4.31684490E-10-2.57821318E-14
2.06638717E-02-1.33975241E-05
1.48728946E+01 5.32629680E+04
200.000 6000.000 1000.
4.24914904E-10-2.51475443E-14
3.27411291E-02-4.73827407E-05
1.52058598E+01 4.22762135E+04
200.000 6000.000 1000.
5.52182339E-10-3.31245505E-14
5.31924738E-04 2.99752229E-05
3.69024341E+00 6.35455367E+04
298.150 6000.000 1000.
5.82800826E-10-3.50105475E-14
5.94619716E-03 1.41300610E-05
7.08573098E+00 3.02585480E+04
200.000 6000.000 1000.
4.67354593E-10-2.77041642E-14
2.13679507E-02-1.10465018E-05
1.70807075E+01 4.19058711E+04
298.150 6000.000 1000.
4.59797967E-10-2.76383338E-14
2.33306917E-02-1.70273620E-05
1.37174397E+01 1.44523826E+05
200.000 6000.000 1000.
4.76090304E-10-2.82878393E-14
8.16793086E-03 2.90086660E-05
1.22735848E+01 5.87002241E+04
200.000 6000.000
39.05592
4.96670827E-10-2.95378965E-14
1.01086195E-02 2.03244101E-05
1.49148524E+01 6.30180251E+04
200.000 6000.000 1000.
5.87697151E-10-3.50986872E-14
1.34961392E-02 1.78124553E-06
3.76810011E+00 2.22155061E+04
200.000 6000.000 1000.
5.25831776E-10-3.12154785E-14
2.84072010E-02-2.35397771E-05
1.67159061E+01 2.17741851E+04
200.000 6000.000 1000.
5.28886992E-10-3.15203754E-14
1.97689514E-02 9.10746358E-06
1.68222614E+01 2.88911784E+04
200.000 6000.000 1000.
5.43419701E-10-3.23833415E-14
2.33296313E-02-8.27347499E-06
1.57634687E+01 2.10847783E+04
200.000 6000.000 1000.
6.22509259E-10-3.79752629E-14
4.11613236E-02-3.70006457E-05
1.99890677E+01-2.69937735E+04
200.000 6000.000 1000.
6.63454514E-10-3.98729557E-14

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

-8.08780489E+04-3.63340348E+01 1.56834820E+00
-1.15669918E-08 9.46282072E-12-7.78570098E+04
C3H3I HCC-CH2I
A08/05C 3.H 3.I 1. 0.G
8.77076155E+00 8.97879849E-03-3.19709416E-06
2.89209233E+04-1.61953422E+01 1.77065981E+00
1.72548900E-08-3.30499156E-12 3.06564929E+04
C3H3I CH2=C=CHI A08/05C 3.H 3.I 1. 0.G
8.61889065E+00 9.23264155E-03-3.31619693E-06
2.82781947E+04-1.61650316E+01 1.56192699E+00
2.89078143E-09 2.30016897E-12 3.01851729E+04
C3H3N CH2=CHCN A12/04C 3.H 3.N 1. 0.G
6.52096861E+00 1.05028771E-02-3.73734374E-06
1.92525453E+04-9.59580896E+00 3.04396646E+00
-3.42001077E-08 1.48155667E-11 2.06456740E+04
C3H3O CH2=CHC*O A10/04C 3.H 3.O 1. 0.G
6.90703955E+00 1.02341927E-02-3.65649593E-06
7.62708561E+03-7.29856114E+00 4.11237192E+00
-4.55489258E-08 1.86325507E-11 8.99713585E+03
C3H3O *CH2-CH=CO A10/04C 3.H 3.O 1. 0.G
7.69322269E+00 9.37928910E-03-3.31475709E-06
8.15590313E+03-1.21011994E+01 3.13639619E+00
-4.77227085E-09 3.89527783E-12 9.50725768E+03
H4C3 PROPYNE
T 2/90H 4C 3
0
0G

3.70715693E-02-1.66534622E-05
1.92579065E+01-7.59072147E+04
200.000 6000.000 1000.
5.13045142E-10-3.05841243E-14
3.23171844E-02-3.30028158E-05
1.89621093E+01 3.23617735E+04
200.000 6000.000 1000.
5.35302881E-10-3.20432212E-14
2.90621358E-02-2.07764182E-05
2.01151502E+01 3.17658226E+04
200.000 6000.000 1000.
5.99498117E-10-3.57283503E-14
1.05333467E-02 1.96574996E-05
1.05816246E+01 2.21344883E+04
200.000 6000.000 1000.
5.87914100E-10-3.51359226E-14
5.05829116E-03 3.17832265E-05
1.01743843E+01 1.06476509E+04
200.000 6000.000 1000.
5.29225760E-10-3.14360567E-14
1.99890906E-02-7.99294937E-06
1.18910245E+01 1.12526174E+04
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

0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13

0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05
-0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05
C3H4 ALLENE
L 8/89C 3H 4
0
0G 200.000 6000.000 1000.

2
3
4
1

0.63168722E+01 0.11133728E-01-0.39629378E-05
0.20117495E+05-0.10995766E+02 0.26130445E+01
-0.34525149E-07 0.15335079E-10 0.21541567E+05
C3H4 cyPropene T 7/11C 3.H 4. 0. 0.G
6.28078872E+00 1.12393798E-02-4.01957416E-06
3.11629635E+04-1.11420363E+01 2.24666571E+00
-6.62906810E-08 2.81824735E-11 3.29498944E+04
C3H4Cl
A 1/05C 3.H 4.CL 1. 0.G
8.99997348E+00 1.08934778E-02-3.85998654E-06
2.63367200E+04-1.92754080E+01 2.84325299E+00
-3.74591048E-08 1.79821858E-11 2.83529496E+04
ClC3H4
A 2/05C 3.H 4.CL 1. 0.G
8.44848616E+00 1.13179396E-02-3.99885260E-06
1.29285877E+04-1.62575139E+01 3.16995308E+00
-3.88261489E-08 1.77294125E-11 1.47902471E+04
C3H4N CH3-CH*-CN A01/05C 3.H 4.N 1. 0.G
7.65917674E+00 1.21423335E-02-4.32088899E-06
2.34859398E+04-1.34087027E+01 2.90886208E+00
-1.06743259E-08 5.98989202E-12 2.50292497E+04
C3H4N2 Imidogen T08/10C 3.H 4.N 2. 0.G
8.93833146E+00 1.41220031E-02-5.04278663E-06
1.17935062E+04-2.45335413E+01 1.46541050E+00
-9.62988235E-08 4.10463964E-11 1.48563015E+04
C3H4N4O6 1,3,3- S03/01C 3.H 4.N 4.O 6.G
2.22004023E+01 2.61448557E-02-1.00734632E-05
2.69785949E+03-9.72924159E+01-3.22895573E+00
-1.24714696E-07 5.86010192E-11 1.12669368E+04
C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G
8.20654919E+00 1.28492916E-02-4.64285331E-06
-1.18838341E+04-1.49881933E+01 4.69868861E+00
-6.12883900E-08 2.48508985E-11-1.00875286E+04

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

0.63564238E-09-0.37875540E-13
0.12122575E-01 0.18539880E-04
0.10226139E+02 0.22962267E+05
200.000 6000.000 1000.
6.46920405E-10-3.86433056E-14
5.76237942E-03 4.42080338E-05
1.33451493E+01 3.41487352E+04
200.000 6000.000 1000.
6.13698724E-10-3.62944135E-14
1.88013644E-02 1.44431707E-05
1.43805597E+01 3.00983952E+04
200.000 6000.000 1000.
6.38428093E-10-3.79250140E-14
1.57436972E-02 1.85511623E-05
1.32175604E+01 1.65306675E+04
200.000 6000.000 1000.
6.93007104E-10-4.12936689E-14
2.10250151E-02-3.11710857E-06
1.22020513E+01 2.67852167E+04
200.000 6000.000 1000.
8.11462589E-10-4.84883608E-14
9.95767990E-03 6.26098589E-05
1.95219425E+01 1.61180298E+04
200.000 6000.000 1000.
1.69575778E-09-1.04302158E-13
6.02068540E-02 4.89990294E-05
4.22296092E+01 1.31943410E+04
200.000 6000.000 1000.
7.51738738E-10-4.51298116E-14
4.99965957E-03 4.38587397E-05
7.29812046E+00-8.18629119E+03

C3H4O2 AcrylAcid A01/05C 3.H 4.O 2. 0.G 200.000 6000.000 1000,

1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14
-4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06
-2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01-3.92146683E+04
C3H5 SYMMETRIC
T 9/96C 3H 5
0
0G 200.000 6000.000 1000.

1
2
3
4
1

0.70094568D+01 0.13106629D-01-0.46533442D-05 0.74514323D-09-0.44350051D-13

0.16412909D+05-0.13946114D+02 0.14698036D+01 0.19034365D-01 0.14480425D-04
-0.35468652D-07 0.16647594D-10 0.18325831D+05 0.16724114D+02 0.19675772D+05
T-C3H5 CH3C*=CH2 T 6/96C 3H 5
0
0G 200.000 6000.000 1000.

2
3
4
1

0.61101805E+01 0.14673395E-01-0.53676822E-05
0.25532442E+05-0.83555712E+01 0.25544033E+01
-0.47253568E-07 0.19771073E-10 0.27150242E+05
S-C3H5 CH3CH=CH* A12/04C 3.H 5. 0. 0.G
6.05091412E+00 1.34052084E-02-4.73450586E-06
2.90860210E+04-6.73692060E+00 3.33277282E+00
-3.47145235E-08 1.44476835E-11 3.03404530E+04
C3H5 Cyclopropyl T02/03C 3.H 5. 0. 0.G
6.62512238E+00 1.36577057E-02-4.90066661E-06
3.03239999E+04-1.31845240E+01 2.15143774E+00
-8.83383102E-08 3.70565687E-11 3.24689062E+04
C3H5Cl CHCL=CHCH3A 1/05C 3.H 5.CL 1. 0.G
7.93779996E+00 1.44893887E-02-5.14735839E-06
-4.57303808E+03-1.47604433E+01 4.42267408E+00
-4.48388716E-08 1.84566819E-11-2.95068417E+03
C3H5Cl CH2=CHCH2ClA 1/05C 3.H 5.CL 1. 0.G
8.52439580E+00 1.39387683E-02-4.94599494E-06
-3.80684034E+03-1.71514162E+01 3.46378742E+00
-6.44060622E-08 2.76922751E-11-1.73265523E+03
C3H5N PropionitrylA 1/05C 3.H 5.N 1. 0.G
7.04418234E+00 1.53008159E-02-5.44095595E-06
3.05885503E+03-1.15133490E+01 3.62429314E+00
-3.99054512E-08 1.66077777E-11 4.60780029E+03
NITROPROPYLENE C T11/97C 3H 5N 1O 2G

0.86904932E-09-0.51932006E-13
0.10986798E-01 0.30174305E-04
0.13207592E+02 0.28582707E+05
200.000 6000.000 1000.
7.55380897E-10-4.48421084E-14
1.06102499E-02 2.17559727E-05
9.78922358E+00 3.19361425E+04
200.000 6000.000 1000.
7.90436486E-10-4.72860275E-14
3.80171682E-03 6.14538989E-05
1.48309194E+01 3.36651949E+04
200.000 6000.000 1000.
8.24668950E-10-4.91034104E-14
1.07886267E-02 2.92262847E-05
6.62986035E+00-9.74227465E+02
200.000 6000.000 1000.
7.87953151E-10-4.66709395E-14
1.13302404E-02 4.01782107E-05
1.26490551E+01 4.44340075E+01
200.000 6000.000 1000.
8.72156064E-10-5.19455789E-14
1.26256761E-02 2.47719570E-05
9.10669692E+00 6.39739347E+03
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

1.16044034E+01 1.73925254E-02-6.55603780E-06
-4.17082639E+03-3.40158247E+01 3.65175571E+00
-5.72328212E-08 2.41049017E-11-9.72583112E+02
C3H5NO2 NitroCy A 2/05C 3.H 5.N 1.O 2.G
1.28563199E+01 1.60379798E-02-5.91815626E-06
-3.30190816E+03-4.34060874E+01 2.06484531E+00
-9.75079697E-08 4.31809897E-11 6.77006688E+02
NITROGLICERINE
T05/98C 3H 5N 3O 9G

1.08945442E-09-6.64543040E-14
2.01896036E-02 3.27504513E-05
1.18667163E+01 1.20117818E+03
200.000 6000.000 1000.
9.70787117E-10-5.87172699E-14
2.06827764E-02 5.54675716E-05
1.78174435E+01 2.52967018E+03
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

3.24464077E+01 2.44149769E-02-9.67605267E-06 1.65298018E-09-1.02555476E-13

-4.65896112E+04-1.31431034E+02 5.70797625E+00 9.52017978E-02-7.18228583E-05
1.66304815E-08 3.01835927E-12-3.88975467E+04 7.78535957E+00-3.35645516E+04
C3H5O CH3CH2*CO A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000.
6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14
-7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05
-9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03
C3H5O CH3C(O)CH2 A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000.
7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14
-7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05
-5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03
C3H5O *CH2C2H3O A11/04C 3.H 5.O 1. 0.G 200.000 6000.000 1000.
8.15052559E+00 1.42542561E-02-5.05387276E-06 8.08732845E-10-4.81184188E-14
8.72987262E+03-1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05
-7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

C3H5O2 Propionic T11/07C 3.H 5.O 2. 0.G 200.000 6000.000 1000.

8.63288196E+00 1.64318971E-02-5.93526186E-06 9.57617390E-10-5.72283146E-14
-2.97573777E+04-1.51353542E+01 6.05315006E+00-3.13867192E-03 7.48042847E-05
-9.48951157E-08 3.72062591E-11-2.77950577E+04 4.52063736E+00-2.56388891E+04
C3H5O2 Methyl ac T10/07C 3.H 5.O 2. 0.G 200.000 6000.000 1000.
1.02649450E+01 1.48203457E-02-5.31197051E-06 8.56531776E-10-5.12421924E-14
-3.12340796E+04-2.66045572E+01 3.51220985E+00 1.85582748E-02 2.64110567E-05
-4.93050675E-08 2.14021359E-11-2.86749272E+04 1.17994305E+01-2.66568964E+04
C3H6 propylene
g 2/00C 3.H 6. 0. 0.G 200.000 6000.000 1000.
6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14
-7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05
-6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03
C3H6 cyclog 1/00C 3.H 6. 0. 0.G 200.000 6000.000 1000.
6.21663437E+00 1.65393591E-02-5.90075838E-06 9.48095199E-10-5.65661522E-14
2.95937491E+03-1.36041009E+01 2.83278674E+00-5.21028618E-03 9.29583210E-05
-1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03
N-NITRO-AZETIDIN T11/97C 3H 6N 2O 2G 200.000 6000.000 1000.

1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

1.28386051E+01 2.27540814E-02-8.59766661E-06
7.35548462E+03-4.36199680E+01 4.36363512E+00
-1.36307741E-07 5.56913572E-11 1.14684500E+04
RDX Solid 293-47 T12/08C 3.H 6.N 6.O 6.G
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.26955822E+02
8.94180990E-06-4.63001831E-09 2.44460154E+04
RDX 135 Triazine T 6/98C 3H 6N 6O 6G

1.42856214E-09-8.70663456E-14
7.73075634E-03 9.68585080E-05
9.18578377E+00 1.37257378E+04
293.000 478.500 293.
0.00000000E+00 0.00000000E+00
2.10620186E+00-6.38009038E-03
9.10132586E+02 9.51079498E+03
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

3.27884812E+01 2.84393334E-02-1.11821531E-05 1.88280824E-09-1.15260232E-13

9.54327013E+03-1.42802148E+02 1.46580269E+00 1.05297168E-01-5.23365036E-05
-2.70780427E-08 2.44647856E-11 1.84793520E+04 2.07951964E+01 2.30921606E+04
C3H5OH Propenol T06/10C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14
-1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05
-6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04
C3H6O CyC3H5-OH A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
8.95739587E+00 1.60217198E-02-5.65131014E-06 9.01550505E-10-5.35370086E-14
-1.65852904E+04-2.45939234E+01 2.12818440E+00 8.44261433E-03 6.99012101E-05
-1.04542243E-07 4.42460530E-11-1.36496693E+04 1.64564771E+01-1.22080363E+04
C3H6O Propionald T05/10C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14
-2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05
-6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04
C3H6O Acetone
ATcT AC 3.H 6.O 1. 0.G 200.000 6000.000 1000.
7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14
-2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05
-8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04
C3H6O MeOxyrane A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
8.01491079E+00 1.73919953E-02-6.26027968E-06 1.01188256E-09-6.06239111E-14
-1.51980838E+04-1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05
-8.60387185E-08 3.51371393E-11-1.28446646E+04 1.04244994E+01-1.11564001E+04
C3H6O OXETANE
A11/04C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
6.80716906E+00 1.88824545E-02-6.79082475E-06 1.09713919E-09-6.57154952E-14
-1.36547629E+04-1.35382154E+01 5.15283752E+00-1.86401716E-02 1.29980652E-04
-1.58629974E-07 6.20668783E-11-1.13243512E+04 4.73561224E+00-9.75233898E+03
C3H6O C2H3-O-CH3 A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 1000.
7.36862196E+00 1.70579663E-02-6.02453419E-06 9.59230784E-10-5.68713111E-14
-1.56713547E+04-1.12908314E+01 5.33258600E+00 1.55080791E-03 5.77039781E-05
-7.46373993E-08 2.93544408E-11-1.41076819E+04 4.26255762E+00-1.20726710E+04
C3H6O2 C2H5COOH T11/07C 3.H 6.O 2. 0.G 200.000 6000.000 1000.
8.61036813E+00 1.87894582E-02-6.70711294E-06 1.07428300E-09-6.38870386E-14

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

-5.84807549E+04-1.63110488E+01 5.51515351E+00-1.02654246E-05 7.54897239E-05

-9.81744541E-08 3.88829515E-11-5.63618075E+04 6.11744431E+00-5.42266279E+04
C3H6O2 Meacetate T10/07C 3.H 6.O 2. 0.G 200.000 6000.000 1000.
8.38776809E+00 1.90836514E-02-6.82197320E-06 1.09765423E-09-6.55561842E-14
-5.40805971E+04-1.64156253E+01 7.18744749E+00-6.29221513E-03 8.17059377E-05
-9.82940778E-08 3.73744521E-11-5.23417155E+04-3.24161798E+00-4.99331833E+04
C3H6O2 EthylFormatT03/08C 3.H 6.O 2. 0.G 200.000 6000.000 1000.
8.65736746E+00 1.90386888E-02-6.86671205E-06 1.10734809E-09-6.61562843E-14
-4.96314922E+04-1.70491120E+01 5.59040899E+00 2.42724317E-03 6.61618398E-05
-8.61263826E-08 3.38174267E-11-4.75699454E+04 4.84087081E+00-4.53649824E+04
C3H6O2 Glycidol EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 1000.
1.03094493E+01 1.72095929E-02-6.11612099E-06 9.80636991E-10-5.84379268E-14
-3.36703047E+04-2.78187504E+01 3.21008917E+00 1.25973594E-02 5.89962103E-05
-9.09895491E-08 3.85110105E-11-3.06902814E+04 1.42923264E+01-2.88136831E+04
C3H6O2 Hydroaceto EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 1000.
1.10374327E+01 1.69177041E-02-5.98872959E-06 9.57507054E-10-5.69424407E-14
-4.79270048E+04-2.88076231E+01 3.52624872E+00 2.66034923E-02 1.15090267E-05
-3.53751170E-08 1.66033210E-11-4.53401970E+04 1.25889401E+01-4.30667919E+04
C3H6O3 Lactic Ac T11/08C 3.H 6.O 3. 0.G 200.000 6000.000 1000.
1.24125603E+01 1.74731273E-02-6.21434722E-06 9.94099580E-10-5.90618627E-14
-7.88551818E+04-3.54395947E+01 1.43132102E+00 3.88552238E-02-1.81078659E-06
-3.07629477E-08 1.68935675E-11-7.54841084E+04 2.31797670E+01-7.33991829E+04
C3H6O3 Trioxane T10/10C 3.H 6.O 3. 0.G 200.000 6000.000 1000.
9.92478422E+00 2.18093198E-02-7.93042731E-06 1.29091522E-09-7.77324725E-14
-6.25507483E+04-3.12305136E+01 3.55243730E+00 1.70629316E-03 9.91146863E-05
-1.31998807E-07 5.26422498E-11-5.90301584E+04 1.06184813E+01-5.72554890E+04
C3H6S THIETHANE T11/08C 3.H 6.S 1. 0.G 200.000 6000.000 1000.
7.06947595E+00 2.05301871E-02-7.76217807E-06 1.28977841E-09-7.85711593E-14
3.91643409E+03-1.43261415E+01 2.75359287E+00 5.34069409E-03 7.31892998E-05
-1.02496211E-07 4.22613161E-11 6.32175754E+03 1.42110346E+01 7.84414139E+03
C3H7 n-propyl
A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 1000.
6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14
8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05
-6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04
C3H7 i-propyl
A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 1000.
5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14
7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05
-9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04
C3H7I 1-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 1000.
9.64323138E+00 1.90458466E-02-6.92574277E-06 1.12516199E-09-6.75990110E-14
-8.13891826E+03-1.97058975E+01 5.59384742E+00 1.18914009E-02 4.04775197E-05
-5.87764070E-08 2.36345372E-11-6.07843390E+03 5.76072611E+00-3.62947185E+03
C3H7I 2-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 1000.
8.76103457E+00 1.88584824E-02-6.76191603E-06 1.08988942E-09-6.51616919E-14
-9.04162619E+03-1.65828790E+01 6.11592550E+00 8.30479321E-03 4.16116974E-05
-5.57726480E-08 2.16225606E-11-7.36612042E+03 1.58801812E+00-4.90590786E+03
C3H5NH2 Cyclopro T03/10C 3.H 7.N 1. 0.G 200.000 6000.000 1000.
8.81784254E+00 1.86615029E-02-6.56274879E-06 1.04461603E-09-6.19289262E-14
5.06429235E+03-2.49930563E+01 2.35522688E+00 7.49403871E-03 7.81860142E-05
-1.13776165E-07 4.76401691E-11 8.02582811E+03 1.47902630E+01 9.54954267E+03
C3H7N AZETIDINE T12/10C 3.H 7.N 1. 0.G 200.000 6000.000 1000.
7.71655825E+00 2.08430791E-02-7.51846443E-06 1.21710515E-09-7.30004975E-14
7.40173231E+03-2.05205444E+01 3.72047209E+00-9.49274346E-03 1.21925419E-04
-1.56493566E-07 6.25256957E-11 1.03256971E+04 9.61787123E+00 1.18104951E+04
C3H7NO2 Nitropro T03/10C 3.H 7.N 1.O 2.G 200.000 6000.000 1000.
1.25913697E+01 2.14599944E-02-8.04391853E-06 1.32784864E-09-8.05432213E-14
-2.14264373E+04-3.77098406E+01 2.69121150E+00 2.87281396E-02 3.11819811E-05
-6.31529355E-08 2.78063542E-11-1.76928351E+04 1.83188044E+01-1.54497581E+04
C3H7NO3 NPN
T03/10C 3.H 7.N 1.O 3.G 200.000 6000.000 1000.
1.33160310E+01 2.33549847E-02-8.72301675E-06 1.43850757E-09-8.72316125E-14

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

-2.84259961E+04-4.06290950E+01 4.69954084E+00 1.74527499E-02 6.53066388E-05

-9.90514748E-08 4.08918201E-11-2.46082552E+04 1.10308152E+01-2.20308256E+04
C3H7NO3 amino acidT04/06C 3.H 7.N 1.O 3.G 200.000 6000.000 1000.
1.45755473E+01 2.10851418E-02-7.85644255E-06 1.29384001E-09-7.83960916E-14
-7.62549936E+04-4.35175784E+01 4.34638172E+00 2.76672808E-02 3.60048951E-05
-6.91662973E-08 3.01674302E-11-7.23714743E+04 1.45554423E+01-6.96502187E+04
C3H7O Propoxy rad T07/10C 3.H 7.O 1. 0.G 200.000 6000.000 1000.
8.38041157E+00 1.95206120E-02-6.97374143E-06 1.12144919E-09-6.69467831E-14
-8.48625211E+03-1.89916219E+01 4.21934640E+00 7.38556641E-03 6.02825529E-05
-8.38680247E-08 3.39623435E-11-6.23491852E+03 8.08139850E+00-4.26576768E+03
C3H7OO PropylPer T04/10C 3.H 7.O 2. 0.G 200.000 6000.000 1000.
9.24489759E+00 2.14800809E-02-7.69335773E-06 1.23945160E-09-7.40911693E-14
-9.81187945E+03-2.20401438E+01 6.99488957E+00-7.50355088E-03 1.01250579E-04
-1.25012534E-07 4.84675978E-11-7.53004240E+03-2.03740242E+00-5.10764916E+03
C3H7S PropylThiol T12/08C 3.H 7.S 1. 0.G 200.000 6000.000 1000.
9.44634005E+00 1.81966887E-02-6.56090105E-06 1.05822368E-09-6.32704728E-14
4.61400889E+03-2.20499216E+01 4.99141420E+00 7.15730831E-03 5.95886821E-05
-8.37611445E-08 3.41008208E-11 6.91078767E+03 6.42030467E+00 9.09413158E+03
C3H7S 2-PropylThioT12/08C 3.H 7.S 1. 0.G 200.000 6000.000 1000.
1.00648562E+01 1.76507158E-02-6.30933902E-06 1.00955689E-09-6.00306434E-14
3.70676812E+03-2.68548811E+01 5.44688365E+00 4.02454323E-03 6.86370552E-05
-9.30467949E-08 3.72940720E-11 6.19896293E+03 3.21150996E+00 8.44196279E+03
C3H8
g 2/00C 3.H 8. 0. 0.G 200.000 6000.000 1000.
6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14
-1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05
-9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04
C3H8O 1propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 1000.
8.52377408E+00 2.10371210E-02-7.48398370E-06 1.19958663E-09-7.14873013E-14
-3.50702414E+04-1.77857176E+01 5.41877541E+00-5.75566129E-04 8.51215375E-05
-1.11060442E-07 4.43007063E-11-3.28368377E+04 5.29974117E+00-3.06933301E+04
C3H8O 2propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 1000.
9.64183701E+00 2.00230715E-02-7.11967189E-06 1.14138950E-09-6.79935249E-14
-3.74835623E+04-2.56288343E+01 4.30755345E+00 1.02582798E-02 6.19565411E-05
-9.02973802E-08 3.73936384E-11-3.49249212E+04 7.55995822E+00-3.27980843E+04
C3H8O2 C3H7O-OH T02/10C 3.H 8.O 2. 0.G 200.000 6000.000 1000.
1.04115631E+01 2.13763889E-02-7.55819870E-06 1.20207180E-09-7.11798090E-14
-2.68935445E+04-2.35428789E+01 7.08977756E+00-4.86163264E-03 1.03253531E-04
-1.33200956E-07 5.30799252E-11-2.44194556E+04 1.74859215E+00-2.18476548E+04
CH3-O-CH2-O-CH3 A11/04C 3.H 8.O 2. 0.G 200.000 6000.000 1000.
8.95642008E+00 2.30964860E-02-8.31918887E-06 1.33721431E-09-7.96344608E-14
-4.60512444E+04-1.76089627E+01 6.78227799E+00 7.94775082E-03 5.06843864E-05
-6.50264081E-08 2.46032899E-11-4.43162724E+04-9.93097382E-01-4.16099797E+04
C3H8O3 Glycerol T06/06C 3.H 8.O 3. 0.G 200.000 6000.000 1000.
1.43043899E+01 1.98820797E-02-7.05141811E-06 1.12196047E-09-6.63290455E-14
-7.53417115E+04-4.07500023E+01 1.29036739E+00 6.87295831E-02-8.24160146E-05
5.68196772E-08-1.62329302E-11-7.23210175E+04 2.34582202E+01-6.95049979E+04
C3H8S PropanThiol T12/08C 3.H 8.S 1. 0.G 200.000 6000.000 1000.
8.41486400E+00 2.12012847E-02-7.60842574E-06 1.22412664E-09-7.30427054E-14
-1.20300843E+04-1.45109713E+01 6.16937041E+00 9.65265055E-04 7.34728855E-05
-9.49322021E-08 3.74834880E-11-1.01659086E+04 3.35868989E+00-7.80438727E+03
Bi(CH3)3
T04/09BI 1.C 3.H 9. 0.G 200.000 6000.000 1000.
1.25896245E+01 1.91620235E-02-6.59308043E-06 1.03250124E-09-6.04684288E-14
1.83178400E+04-3.48562333E+01 1.74489586E+00 6.47396133E-02-8.28012991E-05
5.95219422E-08-1.70745520E-11 2.05569697E+04 1.73400580E+01 2.33327039E+04
C3H9N (CH3)3N
T08/11C 3.H 9.N 1. 0.G 200.000 6000.000 1000.
8.17468853E+00 2.39415116E-02-8.51020126E-06 1.36370054E-09-8.12013618E-14
-7.24166160E+03-2.02309937E+01 4.83906364E+00 8.79657457E-03 6.09136620E-05
-8.20740088E-08 3.24132066E-11-5.11431023E+03 2.93265988E+00-2.88928632E+03
SB(CH3)3
T04/09SB 1.C 3.H 9. 0.G 200.000 6000.000 1000.
1.06182218E+01 2.18958190E-02-7.80204951E-06 1.25201509E-09-7.46171333E-14

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

-1.74686603E+02-2.48860995E+01 6.79004650E+00 1.80286318E-02 2.81660699E-05

-4.64556708E-08 1.93603118E-11 1.63764483E+03-1.51504424E+00 4.62959333E+03
C3N2O NCO-CO-CN T 6/03C 3.N 2.O 1. 0.G 200.000 6000.000 1000.
1.02505353E+01 5.52056426E-03-2.08011128E-06 3.46449568E-10-2.11883184E-14
2.60628607E+04-2.36322120E+01 2.90255868E+00 3.60774698E-02-5.74096105E-05
4.90465390E-08-1.66007074E-11 2.77164324E+04 1.21451730E+01 2.97672382E+04
C3O2
T 8/11C 3.O 2. 0. 0.G 200.000 6000.000 1000.
8.46176549E+00 4.81552009E-03-1.80930446E-06 3.00786689E-10-1.83722057E-14
-1.45616982E+04-1.70606251E+01 2.19668764E+00 3.14552691E-02-5.07457314E-05
4.35792790E-08-1.47351087E-11-1.31806283E+04 1.32984840E+01-1.14967689E+04
C3O2+ O=C=C=C=O+ T10/11C 3.O 2.E -1. 0.G 298.150 6000.000 1000.
8.54631381E+00 4.72834738E-03-1.77506927E-06 2.94933123E-10-1.80078849E-14
1.09500948E+05-1.78660776E+01 3.18051717E+00 2.60857144E-02-3.84507748E-05
3.09475871E-08-9.98652669E-12 1.10743837E+05 8.45459658E+00 1.12568269E+05
C4 singlet
T05/09C 4. 0. 0. 0.G 200.000 6000.000 1000.
7.40814694E+00 3.01895448E-03-1.14910268E-06 1.92636047E-10-1.18334627E-14
1.24380520E+05-1.40637637E+01 3.68331740E+00 1.73134716E-02-2.61612090E-05
2.24303657E-08-7.80714433E-12 1.25295090E+05 4.41423439E+00 1.26972309E+05
C4 triplet
T05/09C 4. 0. 0. 0.G 200.000 6000.000 1000.
5.82677899E+00 5.83329662E-03-2.15836958E-06 3.43725387E-10-2.02423736E-14
1.25415411E+05-4.21229950E+00 3.68513415E+00 1.84222993E-02-3.11974431E-05
2.96449807E-08-1.07297820E-11 1.25758840E+05 5.42249286E+00 1.27454267E+05
C4CL2
A04/05C 4.CL 2. 0. 0.G 200.000 6000.000 1000.
1.17620201E+01 4.49306295E-03-1.68019233E-06 2.78485278E-10-1.69756991E-14
5.05450809E+04-3.06261220E+01 3.66699045E+00 4.35315160E-02-7.95853289E-05
7.22522258E-08-2.50290031E-11 5.20982332E+04 7.46823673E+00 5.45542220E+04
C4CL6 Butadiene T05/08C 4.CL 6. 0. 0.G 200.000 6000.000 1000.
2.23979483E+01 5.67753623E-03-2.20996490E-06 3.75846575E-10-2.33151681E-14
-8.68022182E+03-7.59757574E+01 4.85061497E+00 7.52936586E-02-1.16517120E-04
9.05747007E-08-2.79838037E-11-4.79618062E+03 9.69821949E+00-8.67042315E+02
C4F2
A04/05C 4.F 2. 0. 0.G 200.000 6000.000 1000.
1.10453397E+01 5.13392597E-03-1.91094842E-06 3.15777482E-10-1.92092174E-14
2.20569787E+04-2.97095866E+01 2.65028548E+00 4.59479327E-02-8.43662381E-05
7.74072161E-08-2.70743107E-11 2.36682868E+04 9.76166049E+00 2.58955296E+04
C4F6 1,3-ButadieneT 3/10C 4.F 6. 0. 0.G 200.000 6000.000 1000.
2.00972957E+01 7.55273478E-03-3.05215313E-06 5.30089577E-10-3.33123744E-14
-1.28330353E+05-7.20589097E+01 3.99557938E-01 7.80739795E-02-1.09045918E-04
7.94831747E-08-2.38161391E-11-1.23543688E+05 2.61118917E+01-1.20772000E+05
C4F6 CycloButene T 3/10C 4.F 6. 0. 0.G 200.000 6000.000 1000.
1.94761995E+01 8.60283974E-03-3.33982956E-06 5.66997359E-10-3.51291813E-14
-1.53043922E+05-7.06668843E+01 4.23810154E+00 4.97999689E-02-4.01138765E-05
9.85389233E-09 1.49299155E-12-1.48773721E+05 8.30639953E+00-1.45630903E+05
C4F8 CY
T11/94C 4F 8
0
0G 298.150 5000.000 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

0.25859659E+02 0.14057850E-01-0.86342611E-05 0.18743110E-08-0.13985280E-12

-0.19308325E+06-0.10861981E+03-0.64087603E+01 0.11778844E+00-0.15735373E-03
0.11577968E-06-0.37112295E-10-0.18418883E+06 0.56186329E+02-0.18204320E+06
C4F10
T12/94C 4F 10
0
0G 298.150 5000.000 1000.

2
3
4
1

0.30442529E+02 0.87222991E-02-0.36625862E-05
-0.26830628E+06-0.12239409E+03-0.43510861E+00
0.66741713E-07-0.13106885E-10-0.26083419E+06
C4H
T11/07C 4.H 1. 0. 0.G
7.71800442E+00 5.12536823E-03-1.83737720E-06
9.10681562E+04-1.51617127E+01 9.38092844E-01
6.13264695E-08-2.08965640E-11 9.23123334E+04
C4H2 butadiyne T07/04C 4.H 2. 0. 0.G
8.68978130E+00 6.69732229E-03-2.34774865E-06
5.19942624E+04-2.20010465E+01-5.84768273E-01
8.37959674E-08-2.80912179E-11 5.36111160E+04

2
3
4
1
2
3
4
1
2
3
4

0.67841011E-09-0.46225435E-13
0.11003166E+00-0.12712106E-03
0.32565014E+02-0.25707075E+06
200.000 6000.000 1000.
2.96241205E-10-1.77194924E-14
3.85919898E-02-6.86754710E-05
1.65009843E+01 9.38119023E+04
200.000 6000.000 1000.
3.72759231E-10-2.20554548E-14
5.33506727E-02-9.50805952E-05
2.09878997E+01 5.51203407E+04

C4H2+ DiAcetyle T08/11C 4.H 2.E -1. 0.G

8.19034632E+00 7.15045487E-03-2.51397980E-06
1.71020794E+05-2.01927994E+01-4.16885014E-01
5.12936696E-08-1.56267147E-11 1.72777805E+05
C4H2N2 Fumaroni T05/04C 4.H 2.N 2. 0.G
1.02609796E+01 1.05849090E-02-3.83686580E-06
3.56975913E+04-2.56899378E+01 3.08972201E+00
6.22606240E-09 3.38798598E-13 3.77312220E+04
C4H3 E-1yl RadicalT06/04C 4.H 3. 0. 0.G
8.44631306E+00 9.07291526E-03-3.18681201E-06
6.20007365E+04-1.77938854E+01 5.54263934E-01
3.06240321E-08-7.90588421E-12 6.37974910E+04
C4H3 i-2yl Rad
T06/04C 4.H 3. 0. 0.G
8.51181244E+00 9.03337808E-03-3.17602594E-06
5.71046116E+04-1.51017769E+01 3.37964170E+00
1.83027765E-08-4.81164203E-12 5.83688723E+04
C4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G
7.98456038E+00 1.20558816E-02-4.23587475E-06
3.11993029E+04-1.67958975E+01 1.37368786E+00
-3.91045446E-09 4.78133572E-12 3.30633344E+04
C4H4 CYbutadiene T10/06C 4.H 4. 0. 0.G
6.15799403E+00 1.38046928E-02-4.89065781E-06
4.88765056E+04-1.02472098E+01 1.66450475E+00
-5.09682379E-08 2.22098957E-11 5.06798795E+04
C4H4N2 PYRAZINE T 9/96C 4H 4N 2
0G

298.150 6000.000 1000.

4.00072200E-10-2.37136603E-14
4.40017120E-02-6.60486020E-05
2.11161200E+01 1.74119702E+05
200.000 6000.000 1000.
6.23219249E-10-3.74697958E-14
3.01705916E-02-2.22304023E-05
1.14967588E+01 3.98094704E+04
200.000 6000.000 1000.
5.06725048E-10-3.00149855E-14
3.86185425E-02-4.70818280E-05
2.10542043E+01 6.53200393E+04
200.000 6000.000 1000.
5.05276458E-10-2.99379699E-14
2.70498840E-02-2.90761572E-05
1.05464883E+01 6.03558069E+04
200.000 6000.000 1000.
6.73646140E-10-3.99059864E-14
2.88801256E-02-1.46863874E-05
1.75941274E+01 3.46213066E+04
200.000 6000.000 1000.
7.82030467E-10-4.64999095E-14
1.28883888E-02 3.00130083E-05
1.59431761E+01 5.19239258E+04
200.000 6000.000 1000.

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

0.10551339D+02 0.16036746D-01-0.58863657D-05 0.96422235D-09-0.58315531D-13

0.18418344D+05-0.33943388D+02 0.13116930D+01 0.14100415D-01 0.64443831D-04
-0.10163885D-06 0.43390536D-10 0.22143754D+05 0.19991866D+02 0.23550540D+05
C4H4N2 PYRIMIDINE T 9/96C 4H 4N 2
0G 200.000 6000.000 1000.

2
3
4
1

0.10431658D+02 0.16150995D-01-0.59292286D-05
0.18552038D+05-0.33249214D+02 0.16371390D+01
-0.10465037D-06 0.44218587D-10 0.22212482D+05
C4H4N2 SUCCINONITRT12/03C 4.H 4.N 2. 0.G
1.14626097E+01 1.43425847E-02-5.26374167E-06
2.02962879E+04-3.23404065E+01 2.92554100E+00
-3.65605156E-08 1.81346873E-11 2.31092217E+04
C4H4O Furan
T05/10C 4.H 4.O 1. 0.G
9.38934815E+00 1.40291272E-02-5.07755291E-06
-8.61901204E+03-2.79176954E+01 8.47468962E-01
-9.71562635E-08 4.22733668E-11-5.30444911E+03
C4H4O Vin-KETENE A 1/05C 4.H 4.O 1. 0.G
9.74850463E+00 1.37125055E-02-5.05430099E-06
-1.55172564E+03-2.40662801E+01 2.45069796E+00
-2.17962924E-08 1.11438235E-11 8.71446510E+02
C4H4O2 1,4-Dioxin T08/10C 4.H 4.O 2. 0.G
1.11010783E+01 1.50837927E-02-5.43680529E-06
-1.54889120E+04-3.59168913E+01 1.13901852E+00
-7.06337202E-08 3.21525259E-11-1.19989261E+04
C4H4O4 Fumaric aciT04/08C 4.H 4.O 4. 0.G
1.63596469E+01 1.74069688E-02-7.23104347E-06
-9.09464916E+04-5.63401539E+01 8.82980493E-02
1.55590075E-08-9.15534755E-13-8.60614319E+04
C4H4S Thiophene T11/08C 4.H 4.S 1. 0.G
1.03361826E+01 1.31485053E-02-4.75133341E-06
9.27498508E+03-3.14802901E+01-5.33957207E-01
-5.21636551E-08 2.60142121E-11 1.27054036E+04
C4H5 E-1,3-en-1-ylT05/04C 4.H 5. 0. 0.G
8.11183574E+00 1.42276370E-02-5.02419535E-06

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

0.97133853D-09-0.58749686D-13
0.11977423D-01 0.68383238D-04
0.18656416D+02 0.23651183D+05
200.000 6000.000 1000.
8.61140761E-10-5.20073439E-14
2.74517845E-02 9.39908894E-06
1.41181715E+01 2.52209691E+04
200.000 6000.000 1000.
8.24137746E-10-4.95320289E-14
1.31773848E-02 5.99735711E-05
2.14931050E+01-4.10826086E+03
200.000 6000.000 1000.
8.25446463E-10-4.97385204E-14
2.60086795E-02 1.37550849E-06
1.55762929E+01 2.73246650E+03
200.000 6000.000 1000.
8.80150287E-10-5.28067550E-14
2.39994474E-02 3.49181376E-05
1.95920771E+01-1.04085335E+04
200.000 6000.000 1000.
1.26982445E-09-8.01884420E-14
5.96583204E-02-4.66648829E-05
2.89696859E+01-8.37654462E+04
200.000 6000.000 1000.
7.70340569E-10-4.62622484E-14
3.04279352E-02 1.57128978E-05
2.72259765E+01 1.39466499E+04
200.000 6000.000 1000.
8.00816580E-10-4.75459802E-14

4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05

-4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04
C4H5 1,3-Butadi T05/04C 4.H 5. 0. 0.G 200.000 6000.000 1000.
8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14
3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06
-2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04
C4H5 1-Butayn-3yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000.
9.21572256E+00 1.34939872E-02-4.82517726E-06 7.76676426E-10-4.64039105E-14
3.43129071E+04-2.25232815E+01 2.15189267E+00 3.05033422E-02-1.64053256E-05
-1.54978415E-11 2.38039347E-12 3.64447930E+04 1.47100046E+01 3.82983108E+04
C4H5 2-Butayn-1yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000.
7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14
3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05
-3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04
C4H5N Pyrole cy T05/10C 4.H 5.N 1. 0.G 200.000 6000.000 1000.
9.77286255E+00 1.61108953E-02-5.76890986E-06 9.29714469E-10-5.56031571E-14
8.26312630E+03-2.96668908E+01 3.85608019E-01 1.89432671E-02 5.26739469E-05
-9.14600777E-08 4.04462150E-11 1.17503271E+04 2.37953089E+01 1.30109892E+04
C4H5N Cy-C3H5-CN T09/10C 4.H 5.N 1. 0.G 200.000 6000.000 1000.
9.60415450E+00 1.64051716E-02-5.90335117E-06 9.54135101E-10-5.71659577E-14
1.75974827E+04-2.64409219E+01 2.25946129E+00 1.66431512E-02 4.50395841E-05
-7.61575409E-08 3.32182884E-11 2.04650358E+04 1.59700026E+01 2.21415333E+04
C4H5O EtKetene T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 1000.
1.01609345E+01 1.47617667E-02-5.26038876E-06 8.40483800E-10-4.98773502E-14
1.00765901E+04-2.20897851E+01 3.64261700E+00 3.04101030E-02-1.44227704E-05
-3.09264575E-09 3.91561502E-12 1.20150506E+04 1.21896816E+01 1.43210431E+04
C4H5O EtKetene-2 T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 1000.
9.18017936E+00 1.57953829E-02-5.67758392E-06 9.12744142E-10-5.43932619E-14
4.08859688E+03-1.69925107E+01 6.24331617E+00 9.70875403E-03 3.13675787E-05
-4.51741386E-08 1.80108189E-11 5.62906522E+03 1.70466029E+00 8.11839447E+03
C4H5O2 MeAcrylatR T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 1000.
1.15665012E+01 1.63091682E-02-5.83672624E-06 9.36399742E-10-5.57705027E-14
-1.17442606E+04-3.02232356E+01 4.90339692E+00 2.03985323E-02 2.46764740E-05
-4.83908812E-08 2.13320504E-11-9.24264901E+03 7.55336556E+00-6.74159367E+03
C4H5O2 2MeAcrylat T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 1000.
1.14690690E+01 1.60272956E-02-5.78583503E-06 9.33383554E-10-5.57684757E-14
-1.16937454E+04-2.66593239E+01 5.43293120E+00 2.52565596E-02 1.51671179E-06
-1.89253734E-08 9.30731552E-12-9.61434944E+03 6.43511609E+00-6.89155224E+03
C4H6 1-butyne
L10/93C 4.H 6. 0. 0.G 200.000 6000.000 1000.
7.81179394E+00 1.79733772E-02-6.61044149E-06 1.05501491E-09-6.19297169E-14
1.61770171E+04-1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06
-2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04
C4H6 Dime acetylenA 1/05C 4.H 6. 0. 0.G 200.000 6000.000 1000.
7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14
1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05
-6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04
C4H6 1,3-butadienT05/04C 4.H 6. 0. 0.G 200.000 6000.000 1000.
7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14
9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05
-8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04
C4H6 1,2-butadi T07/04C 4.H 6. 0. 0.G 200.000 6000.000 1000.
8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14
1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05
-4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04
C4H6,cyclog 8/00C 4.H 6. 0. 0.G 200.000 6000.000 1000.
7.84858086E+00 1.80812930E-02-6.53186893E-06 1.05842182E-09-6.35254402E-14
1.46153466E+04-2.08980502E+01 2.91633480E+00-3.20585234E-03 1.00263587E-04
-1.34248191E-07 5.46670225E-11 1.74732235E+04 1.24816831E+01 1.88465706E+04
C4H6Cl2 1,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 1000.
1.40516768E+01 1.60921842E-02-5.80441963E-06 9.39283307E-10-5.63156326E-14

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

-1.22360631E+04-4.07945919E+01 4.62931051E+00 2.13073668E-02 4.38338745E-05

-8.04356336E-08 3.58874909E-11-8.81241814E+03 1.23974998E+01-6.23988666E+03
C4H6Cl2 3,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 1000.
1.40848232E+01 1.62550619E-02-5.81516500E-06 9.32238501E-10-5.54701708E-14
-1.24076239E+04-4.17350351E+01 4.06180136E+00 2.62058396E-02 3.31510353E-05
-7.07152661E-08 3.26980783E-11-8.98755786E+03 1.37617837E+01-6.44318619E+03
C4H6O H3CCH2CH=C T05/08C 4.H 6.O 1. 0.G 200.000 6000.000 1000.
1.01126741E+01 1.75781585E-02-6.32511961E-06 1.01861813E-09-6.07899499E-14
-1.52164935E+04-2.56209931E+01 3.23610490E+00 2.32108989E-02 2.16181248E-05
-4.71002349E-08 2.13586475E-11-1.27248836E+04 1.29610596E+01-1.06203877E+04
C4H6O 2.5-DHFuran T09/10C 4.H 6.O 1. 0.G 200.000 6000.000 1000.
8.76789044E+00 1.99199650E-02-7.19167907E-06 1.16503221E-09-6.99166946E-14
-1.23841349E+04-2.43387951E+01 3.77769723E+00-4.57592207E-03 1.08978332E-04
-1.43152616E-07 5.75638012E-11-9.31666661E+03 1.02405734E+01-7.68663457E+03
C4H6O2 MeAcrylat T04/08C 4.H 6.O 2. 0.G 200.000 6000.000 1000.
1.15357535E+01 1.89931329E-02-6.93407171E-06 1.12351670E-09-6.72766756E-14
-1.41825164E+04-3.01820028E+01 5.96485777E+00 1.07555138E-02 5.46329832E-05
-7.82888217E-08 3.15865217E-11-1.14928378E+04 4.31180328E+00-8.89348861E+03
C4H6O2 Diacetyl T06/07C 4.H 6.O 2. 0.G 200.000 6000.000 1000.
1.09593258E+01 1.91581931E-02-6.91564891E-06 1.11637904E-09-6.67442669E-14
-4.41133570E+04-2.76255199E+01 5.68608133E+00 1.55041261E-02 3.82143597E-05
-5.99462856E-08 2.47932233E-11-4.17627426E+04 4.02905494E+00-3.91474663E+04
C4H6O4 Succinic acT05/07C 4.H 6.O 4. 0.G 200.000 6000.000 1000.
1.67631017E+01 1.78578040E-02-6.52751917E-06 1.06243890E-09-6.38773854E-14
-1.05463563E+05-5.26829332E+01 3.85820739E+00 3.29418953E-02 3.48422115E-05
-7.99212554E-08 3.73708892E-11-1.01131654E+05 1.83278348E+01-9.83496321E+04
CH3-CO-O-O-CO-CH3 T 8/03C 4.H 6.O 4. 0.G 200.000 6000.000 1000.
1.47808728E+01 2.21808904E-02-8.32215014E-06 1.39901235E-09-8.64737754E-14
-6.68299981E+04-4.65855726E+01 3.60213807E+00 3.52492892E-02 2.10387409E-05
-5.57591215E-08 2.58211049E-11-6.28644087E+04 1.54613635E+01-6.01358348E+04
C4H6S 2,5-dihydro T11/08C 4.H 6.S 1. 0.G 200.000 6000.000 1000.
9.89336841E+00 1.87378997E-02-6.72430231E-06 1.08492918E-09-6.49267637E-14
5.44631693E+03-2.87652992E+01 1.98862196E+00 1.54518509E-02 5.98446831E-05
-9.50791936E-08 4.07210059E-11 8.68827016E+03 1.76985354E+01 1.03280188E+04
C4H7 tt-1buten- T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
8.15646382E+00 1.90308835E-02-6.73262214E-06 1.07333098E-09-6.36886441E-14
2.55826427E+04-1.61428872E+01 4.19857522E+00 1.19616999E-02 4.23864923E-05
-6.30299109E-08 2.59475110E-11 2.75256555E+04 8.57181248E+00 2.95712937E+04
C4H7 trans-1-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
8.16688868E+00 1.95680375E-02-6.95694878E-06 1.11504166E-09-6.64079384E-14
2.37537003E+04-1.77041242E+01 3.77145965E+00 1.46544157E-02 3.70080802E-05
-5.72714455E-08 2.36641011E-11 2.58014506E+04 9.11906641E+00 2.78022108E+04
C4H7 trans-2-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
7.26612168E+00 1.99858497E-02-7.12030976E-06 1.14276142E-09-6.81206632E-14
2.31915554E+04-1.09941637E+01 7.61389036E+00-9.06922602E-03 8.28486476E-05
-9.61203624E-08 3.59333528E-11 2.44971584E+04-5.90519467E+00 2.69231159E+04
C4H7 3-buten-1-ylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14
2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05
-8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04
C4H7 1-meth-allylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14
1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05
-8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04
C4H7 2-me-allyl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 1000.
8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14
1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05
-5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04
C4H7 cyclobutyl T05/04C 4.H 7. 0. 0.G 250.000 6000.000 1000.
8.09128993E+00 2.02621283E-02-7.25107191E-06 1.16753044E-09-6.97639239E-14

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

2.33277928E+04-1.99030399E+01 4.52750826E+00-8.02608115E-03 1.13185713E-04

-1.46032732E-07 5.85457045E-11 2.59670561E+04 7.19739565E+00 2.76992393E+04
C4H7N PropylCN T09/06C 4.H 7.N 1. 0.G 200.000 6000.000 1000.
8.96494234E+00 2.16248629E-02-7.71881823E-06 1.24052526E-09-7.40237300E-14
-7.38290969E+02-2.18539222E+01 4.02079224E+00 1.60805272E-02 4.09261486E-05
-6.26541547E-08 2.56641753E-11 1.58906826E+03 8.38458597E+00 3.75247609E+03
C4H7O *(CH2)3CHO T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000.
1.03339303E+01 1.95406168E-02-7.01164426E-06 1.12731154E-09-6.72051720E-14
-4.49324110E+03-2.21268017E+01 3.72145037E+00 2.17170204E-02 3.04529867E-05
-5.70409297E-08 2.50724815E-11-1.94305028E+03 1.57463647E+01 2.99917133E+02
C4H7O 2-butyralde T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000.
1.05968164E+01 1.93388704E-02-6.93657895E-06 1.11140134E-09-6.60574246E-14
-6.29501979E+03-2.47981906E+01 4.53554990E+00 2.21540138E-02 2.38721232E-05
-4.74854048E-08 2.09681697E-11-3.96853622E+03 9.79243942E+00-1.50461783E+03
C4H7O CH3CH2CH2CO T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 1000.
1.00105295E+01 1.98395297E-02-7.11454833E-06 1.14179895E-09-6.80013431E-14
-1.08143148E+04-2.20758020E+01 4.67182109E+00 1.85568374E-02 3.19008707E-05
-5.45881995E-08 2.32679788E-11-8.57409637E+03 9.32034297E+00-6.17144919E+03
C4H7O 2-Butanone A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 1000.
9.85652328E+00 1.98872938E-02-7.08691627E-06 1.13373982E-09-6.73665286E-14
-1.37492202E+04-2.22301667E+01 5.97007491E+00 9.72931391E-03 5.08157852E-05
-7.16606546E-08 2.88687546E-11-1.16733080E+04 2.85386447E+00-9.13992430E+03
C4H7O 2-Methyl-A A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 1000.
1.02561681E+01 2.00758775E-02-7.17606810E-06 1.15056131E-09-6.84810174E-14
1.87761041E+03-2.60316687E+01 3.43287860E+00 2.32281283E-02 2.72682151E-05
-5.29221716E-08 2.32310074E-11 4.50163234E+03 1.29269253E+01 6.70485886E+03
C4H7O2 Butyrat
T08/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000.
1.21751262E+01 2.12748651E-02-7.89116907E-06 1.29147689E-09-7.78400691E-14
-3.39467562E+04-3.27172956E+01 6.22878287E+00 4.68404358E-03 8.48457388E-05
-1.15185700E-07 4.61995939E-11-3.07534973E+04 5.83732343E+00-2.81444049E+04
C4H7O2 MePropionatT03/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000.
1.20002784E+01 2.12123754E-02-7.60895232E-06 1.22313368E-09-7.29192604E-14
-3.30234368E+04-3.13294561E+01 5.43532606E+00 2.06635822E-02 3.63773111E-05
-6.19605074E-08 2.62382040E-11-3.03124900E+04 7.05872262E+00-2.75621832E+04
C4H7O2 EtAcetat R T03/08C 4.H 7.O 2. 0.G 200.000 6000.000 1000.
1.16984062E+01 2.10248619E-02-7.55756577E-06 1.21709883E-09-7.26550518E-14
-3.38378080E+04-2.89274491E+01 5.38956137E+00 1.82580893E-02 4.29217298E-05
-6.95887493E-08 2.93295149E-11-3.11509807E+04 8.43103849E+00-2.84770311E+04
C4H7O2 Peroxy Rad T11/10C 4.H 7.O 2. 0.G 200.000 6000.000 1000.
1.19563890E+01 2.12302362E-02-7.58495627E-06 1.21288394E-09-7.20350244E-14
1.74945515E+03-3.18284445E+01 5.17587493E+00 1.58940826E-02 5.55943784E-05
-8.59247614E-08 3.60029433E-11 4.70768346E+03 8.78331085E+00 7.29567948E+03
1-C4H8 1-buten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 1000.
7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14
-4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05
-7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00
C4H8 Isobuten
T05/09C 4.H 8. 0. 0.G 200.000 6000.000 1000.
8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14
-6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05
-8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03
C4H8,tr2-butene T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 1000.
7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14
-5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05
-8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03
C4H8,cis2-buten T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 1000.
7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14
-5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05
-1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02
C4H8,cyclog 8/00C 4.H 8. 0. 0.G 200.000 6000.000 1000.
7.76331054E+00 2.30653350E-02-8.25983758E-06 1.33412389E-09-7.99363302E-14

3
4
1
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4
1
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1
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1
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1
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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

-1.17672008E+03-2.19148211E+01 3.81144720E+00-9.68049998E-03 1.27917694E-04

-1.63057125E-07 6.48314790E-11 1.87107930E+03 8.60998196E+00 3.41571542E+03
MUSTARD S(CH2CH2 S03/01CL 2.S 1.C 4.H 8.G 200.000 6000.000 1000.
1.61928145E+01 2.41315425E-02-8.73508032E-06 1.41727945E-09-8.51392369E-14
-2.22775039E+04-5.17666230E+01 7.43521829E+00 1.61310615E-02 7.70227933E-05
-1.16433505E-07 4.87658485E-11-1.84131265E+04 9.21100356E-01-1.50059210E+04
beta HMX 198-54 T12/08C 4.H 8.N 8.O 8.G 273.000 544.000 273.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.98869801E+01-1.81294709E-01 1.61616632E-03
-3.42368774E-06 2.30310100E-09 2.53647932E+03-6.68953236E+01 9.00757832E+03
C4H8N8O8 HMX
T 6/98C 4H 8N 8O 8G 200.000 6000.000 1000.

3
4
1
2
3
4
1
2
3
4
1

3.44746335E+01 4.64515729E-02-1.79061365E-05 2.98652447E-09-1.81854443E-13

7.27250557E+03-1.48183270E+02 8.14013076E+00 8.33153720E-02 2.72627839E-05
-9.98161338E-08 4.69225870E-11 1.63985782E+04-3.22778664E+00 2.25944283E+04
C4H8O Methyl Al T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
1.05847949E+01 2.25064337E-02-7.95991069E-06 1.27168200E-09-7.55781638E-14
-2.45297393E+04-3.10486089E+01 3.74727997E+00 1.98199995E-02 4.63745935E-05
-7.56066224E-08 3.19921712E-11-2.16544825E+04 9.31161697E+00-1.93808867E+04
C4H8O n-Butanal T05/09C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
1.02351219E+01 2.32201057E-02-8.46144199E-06 1.37589764E-09-8.27046434E-14
-3.00345804E+04-2.82583105E+01 5.30068149E+00 5.00213349E-03 8.12219686E-05
-1.07815910E-07 4.25781054E-11-2.71198341E+04 4.93592991E+00-2.47924787E+04
C4H8O 2-Butanone T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
9.29655016E+00 2.29172746E-02-8.22048591E-06 1.32404838E-09-7.91751980E-14
-3.34442311E+04-2.04993263E+01 6.61978185E+00 8.51847835E-03 5.10322077E-05
-6.58433042E-08 2.49110484E-11-3.15251691E+04-1.09485469E+00-2.88403536E+04
C4H8O DiMethylOxyrT 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
1.03381768E+01 2.25389675E-02-8.02838070E-06 1.28860864E-09-7.68280865E-14
-2.17087991E+04-3.13135418E+01 3.97206991E+00 1.28761957E-02 6.71545910E-05
-9.89399808E-08 4.09976684E-11-1.87300487E+04 7.87415863E+00-1.65563315E+04
C4H8O EthylOxyran T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
9.75283779E+00 2.36899014E-02-8.50522197E-06 1.36844358E-09-8.16432018E-14
-1.90579489E+04-2.69575674E+01 4.93938398E+00 5.44816194E-04 1.01222605E-04
-1.34563349E-07 5.40808612E-11-1.60974477E+04 6.34373652E+00-1.39466499E+04
C4H8O T.H.Furan T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 1000.
8.52314436E+00 2.53937207E-02-9.13771313E-06 1.47688935E-09-8.84863061E-14
-2.69910756E+04-2.26085127E+01 4.92991348E+00-1.44756509E-02 1.47355465E-04
-1.83987883E-07 7.23457096E-11-2.37481979E+04 7.54847096E+00-2.19493045E+04
C4H8O2 ButyricacidT12/07C 4.H 8.O 2. 0.G 200.000 6000.000 1000.
1.04116580E+01 2.47964316E-02-8.90592565E-06 1.43428158E-09-8.56419203E-14
-6.01225120E+04-2.47412226E+01 6.55568876E+00 1.19881222E-03 9.25041110E-05
-1.19593964E-07 4.69861556E-11-5.74283767E+04 3.36226959E+00-5.48174043E+04
C4H8O2 MePropionatT04/08C 4.H 8.O 2. 0.G 200.000 6000.000 1000.
1.09539815E+01 2.44966225E-02-8.96191189E-06 1.45661700E-09-8.74354595E-14
-5.80572543E+04-2.67742507E+01 8.25439308E+00-3.71521054E-03 9.70927163E-05
-1.19375682E-07 4.56016566E-11-5.55330358E+04-4.08647602E+00-5.25936898E+04
C4H8O2 EtAcetate T04/08C 4.H 8.O 2. 0.G 200.000 6000.000 1000.
1.11409955E+01 2.42676215E-02-8.89093834E-06 1.44739127E-09-8.69916107E-14
-5.94746508E+04-2.76137226E+01 7.91861014E+00-2.11384457E-03 9.52777702E-05
-1.19124574E-07 4.59201168E-11-5.68428655E+04-2.36828355E+00-5.39478459E+04
C4H8O2 DIOXANE
T08/10C 4.H 8.O 2. 0.G 200.000 6000.000 1000.
1.02352063E+01 2.67549289E-02-9.67777193E-06 1.56965360E-09-9.42737070E-14
-4.12088388E+04-3.27953128E+01 4.81264907E+00-3.85996047E-03 1.25371790E-04
-1.60862406E-07 6.33256703E-11-3.75713315E+04 6.04152756E+00-3.54883489E+04
(CH3COOH)2
g10/00C 4.H 8.O 4. 0.G 200.000 6000.000 1000.
1.58244708E+01 2.61835690E-02-9.46100863E-06 1.53338095E-09-9.20479892E-14
-1.19039137E+05-5.11094706E+01 7.75423757E+00 1.38948935E-02 8.32892300E-05
-1.20015842E-07 4.90658451E-11-1.15185585E+05-1.22178403E+00-1.11734228E+05
C4H7OOH Peroxyb T10/10C 4.H 8.O 2. 0.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

1.23449349E+01 2.32241072E-02-8.22713027E-06 1.31256352E-09-7.78987618E-14

-1.49883358E+04-3.58515122E+01 5.27333099E+00 1.57485303E-02 6.47366187E-05
-9.82551926E-08 4.10732892E-11-1.18384917E+04 6.89255444E+00-9.16911087E+03
C4H8O4 TetraoxocanT08/10C 4.H 8.O 4. 0.G 200.000 6000.000 1000.
1.38494041E+01 2.90890672E-02-1.05689308E-05 1.71946174E-09-1.03497218E-13
-8.36302448E+04-5.20172669E+01 4.99011868E+00 7.32281766E-03 1.16909832E-04
-1.58639611E-07 6.34023474E-11-7.89921564E+04 4.78393972E+00-7.64295536E+04
C4H8S T.H.ThiophenT12/08C 4.H 8.S 1. 0.G 200.000 6000.000 1000.
1.02696493E+01 2.41008508E-02-8.73270921E-06 1.41781806E-09-8.52094006E-14
-9.20597351E+03-3.25083123E+01 2.89632259E+00 6.93464131E-03 9.84297681E-05
-1.37728696E-07 5.64383636E-11-5.48845393E+03 1.42610729E+01-3.69260389E+03
C4H8S2 1,4 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 1000.
1.36035994E+01 2.38171528E-02-8.63455910E-06 1.40243604E-09-8.43096962E-14
-4.06698772E+03-4.84024339E+01 1.50684735E+00 3.27456206E-02 4.42732257E-05
-8.78680591E-08 3.94466849E-11 3.41027027E+02 1.96506917E+01 2.48186460E+03
C4H8S2 1,3 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 1000.
1.37486800E+01 2.37867756E-02-8.64663894E-06 1.40686533E-09-8.46779000E-14
-6.01100101E+03-4.83676338E+01 1.60566748E+00 3.27218724E-02 4.42608024E-05
-8.77308337E-08 3.93534955E-11-1.57456059E+03 1.99775306E+01 5.94802099E+02
C4H9 n-butyl
T 7/04C 4.H 9. 0. 0.G 200.000 6000.000 1000.
8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14
5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05
-9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03
C4H9 s-butyl
T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000.
7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14
4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05
-1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03
C4H9 isobutyl rad T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000.
9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14
4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05
-5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03
C4H9 t-butyl
T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 1000.
6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14
2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04
-1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03
C4H9N PYRROLIDINE T 3/95C 4H 9N 1
0G 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

0.91914472E+01 0.27301993E-01-0.98874802E-05 0.16049052E-08-0.96462592E-13

-0.59280463E+04-0.26546544E+02 0.55475933E+01-0.20299796E-01 0.17343060E-03
-0.21528524E-06 0.84721240E-10-0.23303304E+04 0.56593427E+01-0.43177529E+03
C4H9NO2 Nitrobuta T03/10C 4.H 9.N 1.O 2.G 200.000 6000.000 1000.
1.52439466E+01 2.59500266E-02-9.64091731E-06 1.58616053E-09-9.60738078E-14
-2.56531104E+04-5.07309690E+01 5.92127330E+00 1.42652956E-02 8.76812279E-05
-1.26031555E-07 5.12069009E-11-2.12849527E+04 6.40492979E+00-1.83357057E+04
C4H9O N-Butoxy R T09/08C 4.H 9.O 1. 0.G 200.000 6000.000 1000.
1.21282441E+01 2.43644908E-02-9.02471630E-06 1.47949540E-09-8.93697147E-14
-1.29796240E+04-3.75312729E+01 5.61811041E+00 2.13096414E-03 1.02735847E-04
-1.34293799E-07 5.26670215E-11-9.21420279E+03 5.86104936E+00-6.77730858E+03
C4H9O i-butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000.
1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14
-1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05
-9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03
C4H9O s-butoxy r A09/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000.
1.23515300E+01 2.40070435E-02-8.82800485E-06 1.44359362E-09-8.71114711E-14
-1.46466302E+04-4.13524913E+01 4.43662987E+00 1.00289940E-02 8.56583118E-05
-1.18678067E-07 4.74411822E-11-1.07133878E+04 8.21507294E+00-8.40019580E+03
C4H9O T butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 1000.
1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14
-1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05
-7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

C4H9O DiEthyl Et T10/08C 4.H 9.O 1. 0.G 200.000 5500.000 1000.

1.33292067E+01 2.28925015E-02-8.51539529E-06 1.39549269E-09-8.42277527E-14
-1.17645208E+04-4.17555561E+01 7.25385574E+00-7.50391483E-04 1.04998125E-04
-1.35170908E-07 5.26868970E-11-8.11818812E+03-5.73033003E-01-5.30340044E+03
C4H9O DiEthyl BetaT10/08C 4.H 9.O 1. 0.G 200.000 6000.000 1000.
1.17735588E+01 2.36954008E-02-8.70340188E-06 1.41497549E-09-8.48927579E-14
-1.46946301E+04-3.19315970E+01 6.88402122E+00 4.32667269E-03 8.55198503E-05
-1.13676952E-07 4.50420487E-11-1.17808854E+04 1.18347495E+00-8.98392713E+03
C4H9O2 n-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 1000.
1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14
-1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04
-1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03
C4H9O2 s-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 1000.
1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14
-1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05
-1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04
C4H9O2 tert-Buty T04/08C 4.H 9.O 2. 0.G 200.000 6000.000 1000.
1.34566146E+01 2.40864396E-02-8.56308159E-06 1.36853372E-09-8.12706683E-14
-1.89690450E+04-4.18792381E+01 4.45494881E+00 2.89185105E-02 3.68274347E-05
-7.18116292E-08 3.18779709E-11-1.56103943E+04 9.17831465E+00-1.27983095E+04
C4H10 n-butane
g12/00C 4.H 10. 0. 0.G 200.000 6000.000 1000.
9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14
-2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05
-1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04
C4H10 isobutane g 8/00C 4.H 10. 0. 0.G 200.000 6000.000 1000.
9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14
-2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05
-1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04
C4H10FO2P SARIN T 9/96C 4H 10F 2O 2G 200.000 6000.000 1000. P 1

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

0.18578606E+02 0.30137329E-01-0.10920099E-04 0.17729267E-08-0.10654834E-12

-0.12429242E+06-0.68579536E+02 0.52448929E+01 0.45868801E-01 0.21805453E-04
-0.61857475E-07 0.28400543E-10-0.11952678E+06 0.55156043E+01-0.11584048E+06
C4H10N2 1,4-PIPE A03/05C 4.H 10.N 2. 0.G 200.000 6000.000 1000.
1.04879953E+01 3.14741038E-02-1.12833865E-05 1.81933575E-09-1.08829314E-13
-2.32285856E+03-3.70632811E+01 3.22862722E+00 3.00564238E-03 1.30125796E-04
-1.73154524E-07 6.91836772E-11 1.91930968E+03 1.18480207E+01 3.85564609E+03
n-C4H10O n-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 1000.
1.31243118E+01 2.62523774E-02-9.76246025E-06 1.60899759E-09-9.77435401E-14
-4.00044426E+04-4.27226284E+01 5.94628202E+00 2.31161378E-03 1.08706916E-04
-1.40363571E-07 5.45242415E-11-3.57770781E+04 5.23621337E+00-3.31926745E+04
2-C4H10O 2-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 1000.
1.13423542E+01 2.60390383E-02-9.27545029E-06 1.48476479E-09-8.82869285E-14
-4.11542960E+04-3.19576820E+01 5.26000817E+00 1.42000808E-02 7.03427399E-05
-1.02395728E-07 4.20953189E-11-3.81584660E+04 6.16846758E+00-3.55200516E+04
T-C4H10O T-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 1000.
1.21731391E+01 2.52590102E-02-8.98242713E-06 1.44006810E-09-8.57864665E-14
-4.38224452E+04-3.88900882E+01 4.10485167E+00 2.30241147E-02 5.30114070E-05
-8.79227908E-08 3.75864213E-11-4.04950482E+04 8.45121309E+00-3.79354916E+04
C4H10O DEE DiEth T10/08C 4.H 10.O 1. 0.G 200.000 6000.000 1000.
1.21148613E+01 2.68657473E-02-1.00091071E-05 1.64819668E-09-9.99138869E-14
-3.71097729E+04-3.89453140E+01 7.80073957E+00-1.19288803E-02 1.38604126E-04
-1.67409979E-07 6.34537784E-11-3.33822761E+04-4.19210310E+00-3.06630043E+04
n-C4H10O2 n-perox T03/09C 4.H 10.O 2. 0.G 200.000 6000.000 1000.
1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14
-3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04
-1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04
C4H10O2 t-perox T02/10C 4.H 10.O 2. 0.G 200.000 6000.000 1000.
1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14
-3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05

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

-5.72128820E-08 2.73014984E-11-3.20467014E+04
Sn(CH3)4
A 6/05SN 1.C 4.H 12. 0.G
1.38790401E+01 2.92000977E-02-1.04178179E-05
-8.81907052E+03-4.02553679E+01 6.19363827E+00
-3.20231048E-08 1.54029293E-11-6.03168664E+03
H2Sn(C2H5)2
A 6/05SN 1.C 4.H 12. 0.G
1.53342568E+01 2.85972363E-02-1.03797982E-05
-3.20700314E+02-4.91843361E+01 5.22643062E+00
-5.18248688E-08 2.32704274E-11 3.44291836E+03
C4N2
g 6/01C 4.N 2. 0. 0.G
1.04153519E+01 5.71823954E-03-2.12579288E-06
6.00000379E+04-2.67166250E+01 2.17476309E+00
8.41509508E-08-2.97993323E-11 6.15242900E+04
C5 singlet
T 4/09C 5. 0. 0. 0.G
9.57457778E+00 3.86015281E-03-1.47557187E-06
1.25601820E+05-2.37138849E+01 3.35872933E+00
5.60115450E-08-2.03075453E-11 1.26924549E+05
C5Cl6 CycloPer T10/08C 5.CL 6. 0. 0.G
2.39159278E+01 7.18195236E-03-2.79592982E-06
-9.97678914E+03-8.68419540E+01 4.61554791E+00
7.28115486E-08-2.04564411E-11-5.40175215E+03
C5F6 CycloPerF T10/08C 5.F 6. 0. 0.G
2.11652976E+01 9.87525990E-03-3.82244442E-06
-1.20271707E+05-7.91397136E+01 3.04486174E+00
4.11912388E-08-9.67129009E-12-1.15497133E+05
C5F12 FC 41-12 T12/94C 5F 12
0
0G

7.55565609E+00-2.89963507E+04
200.000 6000.000 1000.
1.67323152E-09-9.97829904E-14
3.87714034E-02 5.88990229E-06
2.46477535E+00-2.46576166E+03
200.000 6000.000 1000.
1.67880820E-09-1.00479429E-13
3.83917158E-02 2.00663186E-05
7.61234779E+00 6.79342499E+03
200.000 6000.000 1000.
3.50943265E-10-2.13327917E-14
4.76126863E-02-8.98016589E-05
1.16619961E+01 6.36477676E+04
200.000 6000.000 1000.
2.48047048E-10-1.52658925E-14
3.24350990E-02-5.93058881E-05
6.04912423E+00 1.28944731E+05
200.000 6000.000 1000.
4.75524205E-10-2.94989886E-14
7.67597084E-02-1.04982388E-04
8.99054750E+00-1.40717853E+03
200.000 6000.000 1000.
6.47724073E-10-4.00808323E-14
6.62763483E-02-7.30154024E-05
1.31205110E+01-1.12211781E+05
298.150 5000.000 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

0.36667427E+02 0.11143649E-01-0.46707310E-05
-0.31952055E+06-0.15059131E+03 0.41651260E+00
0.74809522E-07-0.14534599E-10-0.31055833E+06
C5H
T11/07C 5.H 1. 0. 0.G
9.92848338E+00 5.92400914E-03-2.14778074E-06
9.98836122E+04-2.52105925E+01 1.01045372E+00
7.34960733E-08-2.48468148E-11 1.01604917E+05
C5H2 *HC=C=C=C=C T 3/10C 5.H 2. 0. 0.G
1.09572901E+01 8.08126360E-03-3.01049911E-06
7.89310758E+04-3.40756403E+01-2.42741060E+00
9.67524018E-08-3.23409316E-11 8.16964278E+04
C5H2Cl2O 3,4-Cyc T06/03C 5.H 2.O 1.CL 2.G
1.57844051E+01 1.13161217E-02-4.17819275E-06
-7.74449233E+03-5.36347657E+01 1.25636860E+00
1.08399553E-08 1.86208134E-12-3.81291739E+03
C5H2Cl3 1,3,4 Cyc T 6/03C 5.H 2.CL 3. 0.G
1.68990170E+01 1.02613023E-02-3.78469676E-06
1.18158638E+04-5.72327613E+01 1.95135592E+00
1.40727391E-08 9.77870650E-13 1.57742002E+04
C5H2Cl3 VinAllenylT05/07C 5.H 2.CL 3. 0.G
1.80490622E+01 8.98650359E-03-3.45735225E-06
4.86865235E+04-5.76751579E+01 1.80193647E+00
7.65273630E-08-2.28106218E-11 5.23847266E+04
C5H3
T 2/92C 5H 3
0
0G

0.86434283E-09-0.58866364E-13
0.12785646E+00-0.14464730E-03
0.32067147E+02-0.30588830E+06
200.000 6000.000 1000.
3.48972978E-10-2.09879567E-14
4.79811849E-02-8.36082003E-05
1.68900980E+01 1.03433636E+05
200.000 6000.000 1000.
4.97347268E-10-3.02394661E-14
6.73069275E-02-1.12795825E-04
3.00422504E+01 8.31436658E+04
200.000 6000.000 1000.
6.87366689E-10-4.17039260E-14
5.24381406E-02-4.28285490E-05
2.10643718E+01-1.46370622E+03
200.000 6000.000 1000.
6.22286260E-10-3.77437852E-14
5.38396460E-02-4.68814466E-05
1.92546669E+01 1.83630785E+04
200.000 6000.000 1000.
5.82188518E-10-3.58328874E-14
7.15385441E-02-1.02932653E-04
2.21202594E+01 5.53326981E+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

0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13

0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04
0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05
C5H3 1,4DIYNE3YL T 3/94C 5H 3
0
0G 200.000 6000.000 1000.

2
3
4
1

0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13

0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04
0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05

2
3
4

C5H3 CycloPentat T 9/10C 5.H 3. 0. 0.G

9.96855619E+00 1.06986351E-02-3.84712340E-06
8.22103989E+04-2.73350070E+01 8.34767122E-01
-2.65865472E-08 1.46564120E-11 8.49750849E+04
C5H3CL3 CY-1,2,4CLT 6/07C 5.H 3.CL 3. 0.G
1.65989303E+01 1.31576429E-02-4.81535638E-06
6.94198730E+02-5.63156293E+01 2.54323269E+00
-2.04616589E-08 1.40770520E-11 4.79423450E+03
C5H3Cl3O 1-hydro T06/03C 5.H 3.O 1.CL 3.G
1.97505887E+01 1.23107559E-02-4.45238080E-06
-2.01911038E+04-7.16503477E+01 4.45787154E-01
4.54054089E-08-8.84467176E-12-1.54582149E+04
C5H3N CyanoVinyl A01/05C 5.H 3.N 1. 0.G
1.12214716E+01 1.21359183E-02-4.33358316E-06
4.63247595E+04-3.05570137E+01 1.68494050E+00
2.43654701E-08-5.26531282E-12 4.87437574E+04
C5H4 1,3-diyne
A 1/05C 5.H 4. 0. 0.G
9.31656215E+00 1.37165199E-02-4.87209640E-06
4.56259628E+04-2.31942358E+01 2.12483066E+00
1.74658596E-08-3.85998715E-12 4.75470659E+04
C5H4 1,4-DIYNE
A 1/05C 5.H 4. 0. 0.G
1.01601157E+01 1.27915774E-02-4.50070751E-06
5.02537981E+04-2.60574377E+01 5.79688527E-01
4.04270841E-08-1.11749295E-11 5.24687091E+04
C5H4 TETRAENE
A 1/05C 5.H 4. 0. 0.G
9.72209830E+00 1.34135944E-02-4.77702792E-06
4.93744234E+04-2.60458810E+01 1.80277794E+00
7.91927363E-09 4.78650599E-13 5.15394138E+04
C5H4 1,2 diene4yneA 2/05C 5.H 4. 0. 0.G
1.02698973E+01 1.30734761E-02-4.68904953E-06
4.78277442E+04-2.75295590E+01 8.65430272E-01
1.30559494E-08-6.24737386E-13 5.03045116E+04
C5H4 1,2,4-cycl T09/10C 5.H 4. 0. 0.G
9.85547525E+00 1.34206255E-02-4.81414746E-06
6.14793869E+04-2.87183468E+01 1.15995939E+00
-7.00135769E-08 3.15533844E-11 6.45685016E+04
C5H4N linear Ra A 4/05C 5.H 4.N 1. 0.G
1.17573715E+01 1.38995464E-02-4.96374665E-06
5.56216989E+04-3.16348822E+01 2.68686526E+00
-1.03289761E-08 8.19905828E-12 5.82605257E+04
C5H4N m-Pyridyl A 2/05C 5.H 4.N 1. 0.G
1.03712938E+01 1.59574619E-02-5.80322295E-06
4.37175356E+04-3.13526019E+01 1.38066475E+00
-9.62107504E-08 4.11105614E-11 4.73100961E+04
C5H4O Cy CPD-ONE T 3/10C 5.H 4.O 1. 0.G
1.00806850E+01 1.61143434E-02-5.83314395E-06
1.94364640E+03-2.94552495E+01 2.64575563E-01
-2.96207072E-08 1.54431326E-11 5.11159292E+03
C5H4O2 Ketene
A 4/05C 5.H 4.O 2. 0.G
1.23494140E+01 1.64232866E-02-5.96752256E-06
-1.81142267E+04-3.38091251E+01 3.71974617E+00
-3.30625737E-08 1.55936947E-11-1.51266538E+04
C5H5 1yne3ene5yl A 1/05C 5.H 5. 0. 0.G
1.08989728E+01 1.42904648E-02-5.02395287E-06
4.17506605E+04-3.03965620E+01 9.57517375E-02
2.22750663E-08-3.37834761E-12 4.44492650E+04
C5H5 cyPentadiene T05/10C 5.H 5. 0. 0.G
1.02615305E+01 1.55578917E-02-5.54166182E-06
2.69644257E+04-2.92211926E+01 1.63934946E+00
-9.02286424E-08 3.98154820E-11 3.01960941E+04

200.000 6000.000 1000.

6.21851452E-10-3.72710572E-14
2.87964224E-02-2.96406087E-07
2.12818722E+01 8.64556425E+04
200.000 6000.000 1000.
7.87559686E-10-4.75896852E-14
4.54553226E-02-1.59327615E-05
1.75906251E+01 7.39829142E+03
200.000 6000.000 1000.
7.22906086E-10-4.34762350E-14
7.64329241E-02-8.51510547E-05
2.52357971E+01-1.25948492E+04
200.000 6000.000 1000.
6.96955569E-10-4.16178238E-14
4.34233565E-02-4.45293097E-05
1.75458535E+01 5.08284058E+04
200.000 6000.000 1000.
7.80513961E-10-4.64725769E-14
3.62486885E-02-3.30843646E-05
1.34500476E+01 4.95321196E+04
200.000 6000.000 1000.
7.16461181E-10-4.24716335E-14
4.87731655E-02-5.94800335E-05
2.11761240E+01 5.43584707E+04
200.000 6000.000 1000.
7.66673595E-10-4.57075766E-14
3.60967201E-02-2.72177915E-05
1.46808125E+01 5.34567064E+04
200.000 6000.000 1000.
7.56153447E-10-4.52307822E-14
4.15170326E-02-3.54484283E-05
2.04152757E+01 5.21201629E+04
200.000 6000.000 1000.
7.76811325E-10-4.65000388E-14
1.95527137E-02 3.69397840E-05
2.00359198E+01 6.59862982E+04
200.000 6000.000 1000.
7.95190495E-10-4.73266222E-14
3.53836353E-02-1.44995476E-05
1.59522259E+01 6.04896625E+04
200.000 6000.000 1000.
9.44993706E-10-5.69257795E-14
1.47207328E-02 6.04123921E-05
2.09747610E+01 4.87390502E+04
200.000 6000.000 1000.
9.46759172E-10-5.68972158E-14
3.34873926E-02 1.67735280E-06
2.35378826E+01 6.64245999E+03
200.000 6000.000 1000.
9.70925018E-10-5.84449615E-14
2.85214829E-02 8.94530795E-06
1.36793612E+01-1.27288656E+04
200.000 6000.000 1000.
7.99341505E-10-4.73687380E-14
4.93848014E-02-4.74598143E-05
2.40272094E+01 4.62959333E+04
200.000 6000.000 1000.
8.89865066E-10-5.30836089E-14
1.69922044E-02 5.28961483E-05
2.00912008E+01 3.17479394E+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

C5H5N 1-Cyano
A 2/05C 5.H 5.N 1. 0.G
1.18240384E+01 1.67108077E-02-6.02084839E-06
2.35732846E+04-3.37413725E+01 2.78936308E+00
-3.07848335E-08 1.58396908E-11 2.65017082E+04
C5H5N PYRIDINE Cy T 5/10C 5.H 5.N 1. 0.G
1.07373504E+01 1.84112652E-02-6.70893968E-06
1.14771096E+04-3.55804994E+01 1.23341396E+00
-1.14059688E-07 4.84333025E-11 1.54046786E+04
C5H4OH Cyclo-2,4 T 5/10C 5.H 5.O 1. 0.G
1.32735713E+01 1.53094185E-02-5.50115205E-06
2.27075873E+03-4.54766674E+01-1.74078500E+00
-2.73894335E-08 1.84710017E-11 6.52156699E+03
C5H5O 1-oxy-1,3- T09/10C 5.H 5.O 1. 0.G
1.14579913E+01 1.74857813E-02-6.31033387E-06
-7.47305910E+02-3.63570579E+01 1.02688782E+00
-7.92827590E-08 3.55323358E-11 3.01148270E+03
C5H5O 1-oxy-1,4- T09/10C 5.H 5.O 1. 0.G
1.14306204E+01 1.75353472E-02-6.33385273E-06
3.35973647E+03-3.62255087E+01 9.94952201E-01
-7.61408558E-08 3.42541359E-11 7.09986737E+03
C5H5O Cyclo-2,4- T 3/10C 5.H 5.O 1. 0.G
1.20244667E+01 1.69698914E-02-6.12274609E-06
2.05122293E+04-3.95370458E+01 7.74871946E-01
-8.92691495E-08 4.04034749E-11 2.44938481E+04
C5H5O2 2-Penten T09/10C 5.H 5.O 2. 0.G
1.26671305E+01 1.88091756E-02-6.82081212E-06
-9.40447910E+03-3.32486379E+01 6.32234324E+00
-7.86405394E-08 3.21977671E-11-6.51577708E+03
C5H5O2 2-Penten T10/10C 5.H 5.O 2. 0.G
1.28850482E+01 1.86597173E-02-6.77872914E-06
-1.59430133E+04-3.66955142E+01 5.73324761E+00
-8.85665746E-08 3.64874288E-11-1.27563234E+04
C5H6 Vinyl-Allene T 9/10C 5.H 6. 0. 0.G
1.02448229E+01 1.79711108E-02-6.43631713E-06
2.57202154E+04-2.72820831E+01 2.60873690E+00
-2.40520919E-08 1.21983043E-11 2.82808045E+04
C5H6 1-ene-3yne, T 9/10C 5.H 6. 0. 0.G
1.04214255E+01 1.80199973E-02-6.50851672E-06
2.57508955E+04-2.98531409E+01 2.08152166E+00
-2.08318191E-08 1.09120738E-11 2.85235881E+04
C5H6 3-ene-1yne, T 9/10C 5.H 6. 0. 0.G
1.04173119E+01 1.80133458E-02-6.50394712E-06
2.55823122E+04-2.99116637E+01 1.45851210E+00
-1.78895629E-08 1.01910423E-11 2.84672544E+04
CYCLOPENTADIENE T 6/11C 5.H 6. 0. 0.G
9.88465785E+00 1.89943852E-02-6.87485480E-06
7.13511201E+03-3.17238367E+01 9.77484017E-01
-1.14340239E-07 4.88766069E-11 1.08249663E+04
C5H6N2 Cyclo 2-A T 8/10C 5.H 6.N 2. 0.G
1.36880157E+01 2.00945061E-02-7.18467593E-06
7.77985493E+03-4.95980763E+01-7.17357762E-01
-6.82013464E-08 3.27203962E-11 1.25163562E+04
C5H5OH Cyclo-2,4 T 8/10C 5.H 6.O 1. 0.G
1.16115218E+01 1.91901010E-02-6.83602335E-06
-5.69452475E+03-3.68452441E+01 2.28105979E+00
-1.06481809E-07 4.58889262E-11-1.99035320E+03
C5H5OH Cyclo-1,3 T 8/10C 5.H 6.O 1. 0.G
1.20653902E+01 1.87856222E-02-6.69025883E-06
-1.02087893E+04-3.99330360E+01-4.45002464E-01
-6.30989227E-08 3.05704733E-11-6.13350745E+03

200.000 6000.000 1000.

9.70590626E-10-5.80113765E-14
3.21194174E-02 3.46293916E-06
1.51281661E+01 2.87382006E+04
200.000 6000.000 1000.
1.09369677E-09-6.59272171E-14
1.40842881E-02 7.37761294E-05
2.04144649E+01 1.68476940E+04
200.000 6000.000 1000.
8.88634759E-10-5.32324947E-14
5.05423476E-02-1.59658908E-05
3.30332364E+01 8.06253742E+03
200.000 6000.000 1000.
1.02222611E-09-6.13529798E-14
2.49799222E-02 4.13379251E-05
2.22500883E+01 4.65324451E+03
200.000 6000.000 1000.
1.02662642E-09-6.16410846E-14
2.57061151E-02 3.87827528E-05
2.22760126E+01 8.74741530E+03
200.000 6000.000 1000.
9.91737990E-10-5.95206422E-14
2.53185105E-02 4.65761215E-05
2.34455624E+01 2.61043645E+04
200.000 6000.000 1000.
1.10463930E-09-6.62348457E-14
1.27947247E-02 5.30196028E-05
5.18956895E+00-3.73386766E+03
200.000 6000.000 1000.
1.09919741E-09-6.59684741E-14
1.25566122E-02 5.95885513E-05
6.37708034E+00-1.01201904E+04
200.000 6000.000 1000.
1.03529794E-09-6.18378561E-14
3.04163390E-02 1.58178837E-06
1.43092772E+01 3.03827126E+04
200.000 6000.000 1000.
1.05436461E-09-6.32662886E-14
3.25806374E-02-1.81840943E-06
1.54027394E+01 3.05402194E+04
200.000 6000.000 1000.
1.05340953E-09-6.32006604E-14
3.52707996E-02-6.11387161E-06
1.82718048E+01 3.03852287E+04
200.000 6000.000 1000.
1.11556894E-09-6.70255571E-14
1.39109570E-02 7.36279225E-05
2.08861411E+01 1.21823174E+04
200.000 6000.000 1000.
1.15716316E-09-6.91900147E-14
4.08494064E-02 2.30347206E-05
2.89682265E+01 1.42022840E+04
200.000 6000.000 1000.
1.09795484E-09-6.55125692E-14
1.72605889E-02 6.60492754E-05
1.74654781E+01-1.48297975E+02
200.000 6000.000 1000.
1.07435931E-09-6.40970640E-14
3.67965171E-02 2.13479506E-05
2.81881469E+01-4.55234957E+03

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

C5H5OH Cyclo-1,4 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000.

1.21107707E+01 1.87471485E-02-6.67696496E-06 1.07227634E-09-6.39751958E-14
-1.06517616E+04-4.02092317E+01-6.03126120E-01 3.76204145E-02 2.01258044E-05
-6.24427856E-08 3.04889481E-11-6.54057343E+03 2.88740619E+01-4.97947985E+03
C5H6O 4H-Pyran T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 1000.
1.06812328E+01 2.08556132E-02-7.52253253E-06 1.21803470E-09-7.30776458E-14
-6.66933848E+03-3.44346222E+01 1.78620707E+00 1.54660413E-02 7.14571858E-05
-1.09991445E-07 4.64412818E-11-2.90660146E+03 1.83509882E+01-1.25074502E+03
C5H7 1,3-diene-5ylA 1/05C 5.H 7. 0. 0.G 200.000 6000.000 1000.
1.00547248E+01 2.09923400E-02-7.61351868E-06 1.23001919E-09-7.35400707E-14
1.98179446E+04-2.63876649E+01 3.25248853E+00 1.80695920E-02 4.89541094E-05
-7.98199491E-08 3.41337844E-11 2.26467060E+04 1.37042774E+01 2.47104544E+04
C5H7 1,4-diene-3ylA 1/05C 5.H 7. 0. 0.G 200.000 6000.000 1000.
1.01206141E+01 2.19623708E-02-8.13808356E-06 1.32677709E-09-7.97014062E-14
1.97304588E+04-2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05
-7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04
C5H7 Cy-1en-3-yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000.
9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14
1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05
-1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04
C5H7 Cy-1en-4-yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000.
8.58774652E+00 2.23806578E-02-7.98587176E-06 1.28324922E-09-7.65681699E-14
2.23083592E+04-2.28844345E+01 2.84227879E+00 7.67441692E-03 8.13034074E-05
-1.15127705E-07 4.74968151E-11 2.52319161E+04 1.37757573E+01 2.69336656E+04
C5H7CL
A08/05C 5.H 7.CL 1. 0.G 200.000 6000.000 1000.
1.30978247E+01 1.98955652E-02-7.14299948E-06 1.14829942E-09-6.84572130E-14
1.12151286E+03-3.78578820E+01 4.13048625E+00 2.41562471E-02 4.12699083E-05
-7.66549750E-08 3.40285660E-11 4.45228842E+03 1.30293308E+01 6.98666019E+03
C5H7CL2
A08/05C 5.H 7.CL 2. 0.G 200.000 6000.000 1000.
1.70600425E+01 1.75885302E-02-6.28267330E-06 1.01040123E-09-6.03280289E-14
6.31476542E+03-5.14696018E+01 5.23200814E+00 3.31354262E-02 2.66047406E-05
-6.82885772E-08 3.26323749E-11 1.01930845E+04 1.31714456E+01 1.33412802E+04
C5H7NO CH3C(O)C T11/10C 5.H 7.N 1.O 1.G 200.000 6000.000 1000.
1.37874399E+01 2.27703496E-02-8.22964848E-06 1.33209552E-09-7.98428353E-14
-1.77815657E+04-4.03874391E+01 6.33337161E+00 2.57629328E-02 2.90651365E-05
-5.56626427E-08 2.40815955E-11-1.48389871E+04 2.42135101E+00-1.16474529E+04
C5H7O Cy C5H7-O* A10/04C 5.H 7.O 1. 0.G 200.000 6000.000 1000.
1.18245290E+01 2.25156780E-02-8.11965644E-06 1.31442052E-09-7.88442567E-14
5.47509398E+03-3.89405519E+01 2.16396289E+00 1.45387805E-02 8.65448177E-05
-1.31349889E-07 5.55584547E-11 9.60790169E+03 1.87490468E+01 1.14305666E+04
C5H8 1,3 Pentadi A12/04C 5.H 8. 0. 0.G 200.000 6000.000 1000.
1.06253702E+01 2.34322094E-02-8.61216410E-06 1.40664328E-09-8.47997015E-14
4.64864607E+03-3.18725934E+01 3.47443097E+00 1.48104285E-02 6.38218646E-05
-9.32324174E-08 3.78929523E-11 8.03001422E+03 1.19810267E+01 1.01217000E+04
C5H8 Isoprene
T11/10C 5.H 8. 0. 0.G 200.000 6000.000 1000.
1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14
3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05
-7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03
C5H8 CycloPente T11/10C 5.H 8. 0. 0.G 200.000 6000.000 1000.
8.91460073E+00 2.49544912E-02-8.95888089E-06 1.44576296E-09-8.65296298E-14
-6.43700968E+02-2.68476506E+01 3.36332222E+00-4.00403786E-03 1.26080496E-04
-1.65877230E-07 6.67068939E-11 2.84577994E+03 1.20140385E+01 4.48818944E+03
C5H8CL
A04/05C 5.H 8.CL 1. 0.G 200.000 6000.000 1000.
1.43282670E+01 2.08391545E-02-7.49363944E-06 1.20797259E-09-7.21763267E-14
1.27012428E+04-4.22055222E+01 3.44156454E+00 3.48300144E-02 2.10910844E-05
-5.81094559E-08 2.75563709E-11 1.63679217E+04 1.75792716E+01 1.90266221E+04
PETN Solid
T 4/99C 5H 8N 4O 12S 293.000 550.000 293.

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
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1
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1
2
3
4
1
2
3
4
1
2
3
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1
2
3
4
1
2
3
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1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 2.77774680E+02-1.73349082E+00 3.09926721E-03

2
3

8.72626335E-07-2.15382459E-09-9.86240953E+04-1.19475100E+03-6.47639849E+04
C5H8N4O12 PETN
T11/97C 5H 8N 4O 12G 200.000 6000.000 1000.

4
1

4.20349983E+01 4.16412378E-02-1.62923542E-05 2.75856914E-09-1.70123449E-13

-6.48342117E+04-1.86444303E+02 1.01315796E+01 7.43819642E-02 7.88205030E-05
-1.68073189E-07 7.47114699E-11-5.32738211E+04-8.13692751E+00-4.65475416E+04
C5H8O CYC5H8=O
T 7/01C 5.H 8.O 1. 0.G 200.000 6000.000 1000.
1.18281325E+01 2.54559875E-02-9.23804811E-06 1.50152136E-09-9.03124493E-14
-2.99197006E+04-4.10040646E+01 2.19956938E+00 1.63298815E-02 8.59366418E-05
-1.28808609E-07 5.37997972E-11-2.56534705E+04 1.70106368E+01-2.37417623E+04
C5H8O 1-C5H7-3-OH A 4/05C 5.H 8.O 1. 0.G 200.000 6000.000 1000.
1.17779469E+01 2.43872329E-02-8.70273899E-06 1.39911956E-09-8.35284139E-14
-2.12332683E+04-3.95038282E+01 1.35585303E+00 2.20789635E-02 7.15429574E-05
-1.15934617E-07 4.97348755E-11-1.70358517E+04 2.13315119E+01-1.52238138E+04
C5H9 Cyclopentyl A12/04C 5.H 9. 0. 0.G 200.000 6000.000 1000.
9.62172581E+00 2.69929422E-02-9.68947889E-06 1.56341602E-09-9.35571341E-14
7.88729754E+03-2.98816293E+01 3.95252891E+00-2.62301053E-03 1.27596618E-04
-1.67919906E-07 6.73888175E-11 1.14767941E+04 9.87654675E+00 1.33659379E+04
C5H9 2-en-5yl
A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000.
1.09473230E+01 2.40008026E-02-8.50241891E-06 1.35542731E-09-8.03514292E-14
1.58040665E+04-2.82498345E+01 4.24938050E+00 2.67855567E-02 2.60883319E-05
-5.24680141E-08 2.30655275E-11 1.84060663E+04 1.00924612E+01 2.10012443E+04
C5H9 2-en-1-yl
A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000.
1.11277742E+01 2.38252436E-02-8.44023460E-06 1.34549364E-09-7.97578298E-14
8.68711411E+03-3.07833429E+01 2.34425040E+00 3.21504141E-02 2.45295981E-05
-5.81110933E-08 2.68653496E-11 1.17932336E+04 1.81635883E+01 1.40357192E+04
C5H9 1Buten3M3yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000.
1.21888983E+01 2.32916297E-02-8.33562402E-06 1.33990815E-09-7.99715091E-14
6.43095243E+03-3.92932338E+01 3.05576237E+00 2.61558863E-02 4.11031309E-05
-7.33043055E-08 3.13943666E-11 1.00185609E+04 1.32254203E+01 1.23252858E+04
C5H9 1buten3m1yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000.
1.21319422E+01 2.34015078E-02-8.38992636E-06 1.34966598E-09-8.05758742E-14
2.04546205E+04-3.83660754E+01 3.17441228E+00 2.42140870E-02 4.71419240E-05
-8.02730499E-08 3.41552403E-11 2.40537598E+04 1.35804628E+01 2.63504375E+04
C5H9 1buten3m4yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 1000.
1.27590656E+01 2.27460421E-02-8.21059083E-06 1.32807060E-09-7.95689217E-14
1.56429535E+04-4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05
-6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04
C5H9N Cy
T11/10C 5.H 9.N 1. 0.G 200.000 6000.000 1000.
1.12367534E+01 2.81358484E-02-1.00829960E-05 1.62539969E-09-9.72128103E-14
2.67226504E+04-3.93936045E+01 1.17138805E+00 1.85245607E-02 9.02356757E-05
-1.35938670E-07 5.68248384E-11 3.11607096E+04 2.12116050E+01 3.28887316E+04
C5H9O2 Valeryl
T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000.
1.44917260E+01 2.76404456E-02-1.00991993E-05 1.64585470E-09-9.91018853E-14
-3.78268717E+04-4.85830480E+01 5.69817195E+00 1.59947437E-02 8.36422229E-05
-1.20927492E-07 4.91720784E-11-3.36685069E+04 5.47564927E+00-3.07354675E+04
C5H9O2 RadMeButyr T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000.
1.45158745E+01 2.64378179E-02-9.68089881E-06 1.57834028E-09-9.50195243E-14
-3.79517900E+04-4.34226420E+01 7.14542338E+00 1.64509829E-02 6.84511727E-05
-9.96211407E-08 4.03296760E-11-3.44170141E+04 2.03841597E+00-3.11284797E+04
C5H9O2 MeButyratC2T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000.
1.39555131E+01 2.66176360E-02-9.81880294E-06 1.60528819E-09-9.67517845E-14
-4.04745970E+04-3.90162788E+01 8.17852802E+00 8.11271264E-03 8.57811253E-05
-1.15642989E-07 4.58335054E-11-3.71857752E+04-8.05125535E-01-3.38357854E+04
C5H9O2 MeButyratC3T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000.
1.43580858E+01 2.62601767E-02-9.59896174E-06 1.55934805E-09-9.36158283E-14
-3.80527317E+04-4.09040009E+01 9.24860481E+00 4.61926529E-03 9.22860613E-05
-1.21554352E-07 4.78854536E-11-3.49018582E+04-5.86742443E+00-3.13413404E+04
C5H9O2 MeButyratC4T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 1000.
1.44196569E+01 2.65986434E-02-9.74050102E-06 1.58737165E-09-9.55185841E-14

2
3
4
1
2
3
4
1
2
3
4
1
2
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4
1
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3
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1
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4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
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1
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1
2
3
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1
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1
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3
4
1
2

-3.70751667E+04-4.23733532E+01 8.02752589E+00 9.91523999E-03 8.45155734E-05

-1.16054484E-07 4.63657971E-11-3.36418247E+04-1.06408721E+00-3.02684824E+04
C5H10 1-pentene G 4/87C 5.H 10. 0. 0.G 200.000 6000.000 1000.
1.19501622E+01 2.52159997E-02-8.85685260E-06 1.42602177E-09-8.54794944E-14
-8.52115733E+03-3.65337724E+01 5.88359146E+00 5.10403590E-03 9.78286629E-05
-1.32389833E-07 5.32233940E-11-5.16825430E+03 3.41988594E+00-2.55938113E+03
C5H10 2-Pentene T06/10C 5.H 10. 0. 0.G 200.000 6000.000 1000.
8.93261012E+00 2.89903124E-02-1.06341942E-05 1.73465637E-09-1.04436210E-13
-8.78335596E+03-1.73701098E+01 9.62243499E+00-2.31903373E-02 1.52217333E-04
-1.75855769E-07 6.61252866E-11-6.51503667E+03-8.74098747E+00-3.64832083E+03
C5H10 2MB-1-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000.
9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13
-9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04
-1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03
C5H10 2MB-2-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000.
8.68767295E+00 2.88066020E-02-1.02545416E-05 1.64495843E-09-9.80249125E-14
-9.66135150E+03-1.94356921E+01 8.57165202E+00-1.08173231E-02 1.16249570E-04
-1.36476697E-07 5.12594651E-11-7.64248930E+03-9.06119919E+00-4.78609371E+03
C5H10 2MB-3-ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 1000.
9.57123302E+00 2.79331450E-02-9.99339913E-06 1.60664921E-09-9.58445175E-14
-8.52654627E+03-2.28565788E+01 7.22291267E+00-2.73953251E-03 1.04968819E-04
-1.31727495E-07 5.12970800E-11-6.10767522E+03-1.84690426E+00-3.38463529E+03
C5H10,cyclog 2/01C 5.H 10. 0. 0.G 200.000 6000.000 1000.
9.13283832E+00 3.01131089E-02-1.09169275E-05 1.77298877E-09-1.06575265E-13
-1.50033856E+04-2.92612779E+01 3.70339048E+00-1.15575222E-02 1.64113330E-04
-2.09369707E-07 8.31059426E-11-1.09388708E+04 1.19772908E+01-9.27294573E+03
C5H9OH Cyclopen T06/10C 5.H 10.O 1. 0.G 200.000 6000.000 1000.
1.17320445E+01 2.97302027E-02-1.06121580E-05 1.70615353E-09-1.01853573E-13
-3.52787525E+04-3.87940212E+01 3.55489108E+00 6.75501677E-03 1.22046729E-04
-1.68729953E-07 6.88277053E-11-3.10105203E+04 1.39171416E+01-2.88730626E+04
C5H10O T.H.PYRAN A 4/05C 5.H 10.O 1. 0.G 200.000 6000.000 1000.
1.02912978E+01 3.19376979E-02-1.15141841E-05 1.86329429E-09-1.11732195E-13
-3.31402099E+04-3.53317739E+01 3.76713473E+00-9.00843898E-04 1.38345597E-04
-1.79983389E-07 7.12378755E-11-2.89582868E+04 1.04223588E+01-2.69749294E+04
C5H10O2 Valeric acT12/07C 5.H 10.O 2. 0.G 200.000 6000.000 1000.
1.24394141E+01 3.10234817E-02-1.11485302E-05 1.79691282E-09-1.07374588E-13
-6.38632067E+04-3.56550540E+01 7.52602961E+00 9.27500533E-04 1.18100479E-04
-1.52394291E-07 5.98441858E-11-6.04273458E+04 1.66058048E-01-5.73717321E+04
C5H10O2 Butyrate T10/07C 5.H 10.O 2. 0.G 200.000 6000.000 1000.
1.24373369E+01 3.15370200E-02-1.13053722E-05 1.82244872E-09-1.08985948E-13
-6.15818107E+04-3.81784844E+01 9.05100879E+00-5.97495680E-03 1.30400088E-04
-1.61112278E-07 6.20185849E-11-5.83664803E+04-9.34762927E+00-5.50705223E+04
C5H10O2 EtPropanoaT05/08C 5.H 10.O 2. 0.G 200.000 6000.000 1000.
1.25712795E+01 3.12931767E-02-1.15115713E-05 1.88193910E-09-1.13495235E-13
-6.32063034E+04-3.54763486E+01 9.56906287E+00-9.16444618E-03 1.35872858E-04
-1.65274670E-07 6.31185246E-11-5.99606700E+04-8.06149785E+00-5.66113717E+04
C5H10O2 Peroxy-en T11/10C 5.H 10.O 2. 0.G 200.000 6000.000 1000.
1.43428330E+01 2.94878133E-02-1.04849313E-05 1.67784215E-09-9.97972252E-14
-1.88657888E+04-4.59794958E+01 6.75235936E+00 1.26535161E-02 9.61009621E-05
-1.36272159E-07 5.56890812E-11-1.50570731E+04 2.03110281E+00-1.18754101E+04
C5H11,pentyl
P10/84C 5.H 11. 0. 0.G 200.000 6000.000 1000.
1.13174245E+01 2.96389697E-02-1.08646942E-05 1.78411592E-09-1.07914240E-13
-2.39944362E+02-3.11204282E+01 7.17404710E+00 3.80923329E-03 1.04379542E-04
-1.39634688E-07 5.60397678E-11 2.52872058E+03-1.18869179E+00 5.50964519E+03
S-C5H11 1m-butyl T03/97C 5H 11
0
0G 298.150 5000.000 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

1.05838403E+01 3.11018862E-02-1.17149660E-05 2.05728548E-09-1.37198647E-13

-1.80355565E+02-2.72603116E+01 7.53834570E+00 7.11191190E-03 7.97981697E-05
-1.00325084E-07 3.76603045E-11 2.39183947E+03-3.31129273E+00 5.48002949E+03
C5H11,t-pentyl
g 1/93C 5.H 11. 0. 0.G 200.000 6000.000 1000.

2
3
4
1

9.23108985E+00 3.11689026E-02-1.12478717E-05 1.82090758E-09-1.09205406E-13

-1.60063335E+03-2.06135904E+01 6.44628584E+00-9.54231607E-03 1.37892083E-04
-1.69241994E-07 6.53097634E-11 1.50839319E+03 5.43062020E+00 3.92085643E+03
C5H11 neopentyl T03/97C 5H 11
0
0G 298.150 5000.000 1000.

2
3
4
1

2.60303371E+01-3.89073388E-03 1.18835338E-05-2.05929731E-09 1.06754076E-13

-5.66523187E+03-1.12796509E+02-4.46503561E+00 9.32367831E-02-1.41121240E-04
1.52613544E-07-6.83999414E-11 2.30110241E+03 4.28019931E+01 4.13644099E+03
C5H11N Piperidine T05/10C 5.H 11.N 1. 0.G 200.000 6000.000 1000.
1.04535060E+01 3.42443424E-02-1.22928393E-05 1.98366260E-09-1.18717726E-13
-8.70769110E+03-3.58975622E+01 4.55966710E+00-5.84170485E-03 1.58060839E-04
-2.02266249E-07 7.97574013E-11-4.46813401E+03 7.83911682E+00-2.33391890E+03
NITRO-PENTANE
T06/98C 5H 11N 1O 2G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

1.59382106E+01 3.48884183E-02-1.29633850E-05 2.12755256E-09-1.28618354E-13

-2.80406921E+04-5.83080492E+01 4.00703926E+00 2.29727394E-02 1.04023119E-04
-1.55573589E-07 6.44328697E-11-2.26341947E+04 1.39586649E+01-1.97764150E+04
C5H12 n-pentane T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 1000.
8.65672621E+00 3.35941679E-02-1.19261233E-05 1.90508655E-09-1.13196179E-13
-2.35068212E+04-1.69334289E+01 1.00497596E+01-1.93518827E-02 1.47547505E-04
-1.69025747E-07 6.28970260E-11-2.14540416E+04-1.21225373E+01-1.83185963E+04
C5H12,i-pentane P10/85C 5.H 12. 0. 0.G 200.000 6000.000 1000.
1.04816310E+01 3.42018698E-02-1.20571041E-05 1.91951808E-09-1.13803609E-13
-2.43557061E+04-3.10177093E+01 2.19440218E+00 3.61717165E-02 3.01586516E-05
-5.87986428E-08 2.47059837E-11-2.09097364E+04 1.71851550E+01-1.84857556E+04
CH3C(CH3)2CH3
T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 1000.
1.19037933E+01 3.04924543E-02-1.07784555E-05 1.72064767E-09-1.02184251E-13
-2.63004172E+04-4.20464427E+01 3.56479380E+00 2.90185476E-02 5.00306713E-05
-8.66301545E-08 3.72523973E-11-2.28773890E+04 6.73829051E+00-2.02363550E+04
C5H11OH 1-penta T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000.
1.08888554E+01 3.45003280E-02-1.24315851E-05 2.00520454E-09-1.19824761E-13
-4.19620002E+04-2.66711370E+01 9.09522024E+00-1.66418115E-02 1.66431069E-04
-2.01946466E-07 7.79049657E-11-3.88352207E+04-4.09263982E+00-3.57550538E+04
C5H12O 2-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000.
1.26198876E+01 3.25278272E-02-1.15073167E-05 1.83587804E-09-1.08985348E-13
-4.45846249E+04-3.78837642E+01 6.20850066E+00 1.52627742E-02 8.67166177E-05
-1.22300128E-07 4.94795262E-11-4.11657237E+04 3.53915467E+00-3.80884694E+04
C5H12O 3-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000.
1.26091685E+01 3.26207616E-02-1.16270697E-05 1.86448342E-09-1.11025046E-13
-4.45607645E+04-3.84260763E+01 6.11574313E+00 1.59037248E-02 8.52786912E-05
-1.20946291E-07 4.90044510E-11-4.11311426E+04 3.35112918E+00-3.80633086E+04
C5H12O 3-methyl T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000.
1.19634306E+01 3.32943751E-02-1.18859394E-05 1.90780026E-09-1.13675697E-13
-4.22993345E+04-3.49300433E+01 6.97834632E+00 3.81122247E-03 1.17482680E-04
-1.54325668E-07 6.12194102E-11-3.89037972E+04 1.04909290E+00-3.58919287E+04
C5H12O(L)
T08/00C 5.H 12.O 1. 0.L 200.000 310.000 310.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.81730017E+01-1.70292004E-02 1.27817452E-04
-5.81277666E-08-4.62085850E-11-4.33711851E+04-7.15912586E+01-3.77171956E+04
C5H12O MTBE
T11/10C 5.H 12.O 1. 0.G 200.000 6000.000 1000.
1.34771015E+01 3.23561794E-02-1.15860180E-05 1.86586396E-09-1.11493093E-13
-4.14118700E+04-4.59085571E+01 4.65588001E+00 3.30754356E-02 4.06415266E-05
-7.36683177E-08 3.12971093E-11-3.77576332E+04 5.51916362E+00-3.46711251E+04
C5H12O2 n-Pentyl T03/10C 5.H 12.O 2. 0.G 200.000 6000.000 1000.
1.34251572E+01 3.47985687E-02-1.24002413E-05 1.98587399E-09-1.18186879E-13
-3.40589702E+04-4.03139803E+01 9.50611619E+00-1.10681064E-02 1.64251643E-04
-2.05201254E-07 8.02027731E-11-3.03579630E+04-6.71933485E+00-2.69321560E+04
C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 1000.
1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14
1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05

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

5.15924485E-08-1.77143386E-11 1.45477274E+05
C6 linear triplet T04/09C 6. 0. 0. 0.G
1.09690747E+01 5.40080233E-03-2.05587055E-06
1.50456691E+05-2.89517984E+01 3.01754669E+00
5.23078196E-08-1.79226696E-11 1.52281545E+05
C6Cl6 Hexachloro T 1/08C 6.CL 6. 0. 0.G
2.55228003E+01 8.59999925E-03-3.34909283E-06
-1.44207496E+04-9.81782282E+01 3.81595588E+00
7.95785528E-08-2.25493448E-11-9.18260595E+03
C6D5,phenyl
g 1/01C 6.D 5. 0. 0.G
1.42048142E+01 1.62416818E-02-6.14709484E-06
3.15140960E+04-5.29078812E+01-2.42438172E+00
-1.26752764E-08 1.11056357E-11 3.64972825E+04
C6D6
g 1/01C 6.D 6. 0. 0.G
1.50193819E+01 1.83076516E-02-6.91803026E-06
5.68508041E+01-6.06326386E+01-3.34953012E+00
-1.44495003E-08 1.26216522E-11 5.54834364E+03
C6F6
T11/10C 6.F 6. 0. 0.G
2.33186742E+01 1.07562151E-02-4.17042400E-06
-1.25373702E+05-9.30675496E+01 1.97961036E+00
6.88552512E-08-1.94262830E-11-1.19957342E+05
C6F14 FC 51-14 T12/94C 6F 14
0
0G

8.35844575E+00 1.47610437E+05
200.000 6000.000 1000.
3.44673440E-10-2.11743818E-14
3.79181685E-02-6.06833596E-05
9.92611478E+00 1.54425345E+05
200.000 6000.000 1000.
5.69712135E-10-3.53459693E-14
8.54917360E-02-1.15028827E-04
1.00076905E+01-5.11469419E+03
200.000 6000.000 1000.
1.02680905E-09-6.29242933E-14
5.49431516E-02-2.56858433E-05
3.48056612E+01 3.79697661E+04
200.000 6000.000 1000.
1.15439700E-09-7.06932850E-14
6.11862705E-02-2.85161854E-05
3.62039818E+01 6.99468495E+03
200.000 6000.000 1000.
7.07440209E-10-4.38073075E-14
8.21822366E-02-1.03022717E-04
1.44672881E+01-1.16497677E+05
298.150 5000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.44067386E+02 0.12770763E-01-0.53399367E-05
-0.37074786E+06-0.18473799E+03-0.14298519E+02
0.22553364E-06-0.55889775E-10-0.35851817E+06
C6H
T11/07C 6.H 1. 0. 0.G
1.16156848E+01 7.15667038E-03-2.60557304E-06
1.16137629E+05-3.23417577E+01 9.05835416E-01
1.02799034E-07-3.57814333E-11 1.18104727E+05
C6HCl5 5-CLbenzen T 4/07C 6.H 1.CL 5. 0.G
2.30430396E+01 1.06114134E-02-4.02524943E-06
-1.24550345E+04-8.60266902E+01 3.09763746E+00
5.21154774E-08-1.24663574E-11-7.41346209E+03
C6H2
T 8/10C 6H 2
0
0G

0.95791650E-09-0.61923975E-13
0.24055087E+00-0.34353654E-03
0.98855981E+02-0.35470535E+06
200.000 6000.000 1000.
4.24485063E-10-2.55749647E-14
6.07760651E-02-1.12133809E-04
1.75980990E+01 1.20271670E+05
200.000 6000.000 1000.
6.73772104E-10-4.13606119E-14
7.59244428E-02-8.84095852E-05
1.45894192E+01-3.79928583E+03
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

1.25237986E+01 8.78597449E-03-3.13663802E-06
7.97838798E+04-3.88501187E+01-5.94408010E-01
1.22198283E-07-4.17697584E-11 8.21259933E+04
C6H2CL3O RAD
T 6/03C 6.H 2.O 1.CL 3.G
2.02798797E+01 1.29194844E-02-4.81871155E-06
-1.12907568E+04-7.45021576E+01 2.39930652E+00
1.03520477E-08 3.04767726E-12-6.37525850E+03
C6HCL3OH 3-YL RADT 6/03C 6.H 2.O 1.CL 3.G
2.07200382E+01 1.18233128E-02-4.36636375E-06
4.25092666E+03-7.50784561E+01 3.12110317E-01
6.30326984E-08-1.62053682E-11 9.25165496E+03
C6H2Cl3O3 Sym BiCyT07/03C 6.H 2.CL 3.O 3.G
2.61260505E+01 1.31211452E-02-4.90861350E-06
5.82258664E+03-1.04714077E+02-1.20971521E+00
7.40376577E-08-1.64033592E-11 1.24291237E+04
C6H2Cl3O3 BiCy
T07/03C 6.H 2.CL 3.O 3.G
2.54863454E+01 1.37336374E-02-5.13874263E-06
-6.36349755E+03-1.00915829E+02 8.25960455E-01
3.66349413E-08-3.29895819E-12-3.61540530E+01
1,2,3,4-C6H2Cl4 T 4/07C 6.H 2.CL 4. 0.G
2.05617414E+01 1.26407744E-02-4.71167628E-06
-9.58784533E+03-7.59019463E+01 2.30087256E+00
2.36354809E-08-1.94451975E-12-4.71268241E+03
1,2,3,5-C6H2Cl4 T 6/07C 6.H 2.CL 4. 0.G

5.04347263E-10-3.01110703E-14
7.46613698E-02-1.35848115E-04
2.21178523E+01 8.42887915E+04
200.000 6000.000 1000.
7.97954205E-10-4.86299607E-14
6.22028801E-02-4.88719347E-05
1.77969078E+01-3.30506548E+03
200.000 6000.000 1000.
7.18769650E-10-4.36384388E-14
8.16782350E-02-9.99655571E-05
2.71083126E+01 1.22087772E+04
200.000 6000.000 1000.
8.14544010E-10-4.97157498E-14
1.06353628E-01-1.27674801E-04
3.19460204E+01 1.58061028E+04
200.000 6000.000 1000.
8.52778911E-10-5.20494616E-14
8.97046703E-02-8.89846443E-05
2.42683330E+01 3.48186484E+03
200.000 6000.000 1000.
7.79899374E-10-4.75159403E-14
6.63434601E-02-6.11120708E-05
1.75929024E+01-1.57204886E+03
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

2.05886316E+01 1.26007729E-02-4.69359605E-06
-1.02361826E+04-7.58386709E+01 2.48196200E+00
2.22036146E-08-1.43434855E-12-5.39150770E+03
C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G
1.20132339E+01 1.14461128E-02-4.08884040E-06
8.25892145E+04-3.35118700E+01 1.50089155E+00
6.27969099E-08-2.00768594E-11 8.49133510E+04
C6H3 CH2=C*-CC-CCHT10/11C 6.H 3. 0. 0.G
1.20117779E+01 1.14467402E-02-4.08891487E-06
8.25914713E+04-3.35052212E+01 1.50505119E+00
6.26392969E-08-2.00160540E-11 8.49154040E+04
o-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G
1.07791236E+01 1.29752918E-02-4.74348788E-06
8.28078760E+04-3.23817342E+01 8.25343066E-01
-5.23692607E-08 2.43576096E-11 8.61930921E+04
1,2,3,C6H3Cl3 1, T 4/07C 6.H 3.CL 3. 0.G
1.80718733E+01 1.46800438E-02-5.40217135E-06
-6.56863642E+03-6.57403624E+01 1.70751857E+00
-8.60677709E-09 9.96728980E-12-1.87999483E+03
1,3,5-C6H3Cl3
T 1/06C 6.H 3.CL 3. 0.G
1.80693168E+01 1.46522335E-02-5.38533232E-06
-7.88262280E+03-6.64549018E+01 2.11210520E+00
-1.23290827E-08 1.12124850E-11-3.26300467E+03
C6H3CL3O TriClPhenT 6/03C 6.H 3.O 1.CL 3.G
2.00548095E+01 1.48689736E-02-5.41339688E-06
-3.07414767E+04-7.38666469E+01 1.04736140E+00
2.75555456E-08-3.25677598E-12-2.56905886E+04
C6H3Cl3O linear S03/01C 6.H 3.CL 3.O 1.G
6.44233770E+00 5.41042263E-02-2.06267600E-05
-7.07280084E+03 2.19999991E+00 5.90519827E+00
2.45538664E-09-9.38609447E-13-6.26909577E+03
C6H2Cl3OOH Cy
T 7/03C 6.H 3.CL 3.O 2.G
2.30154197E+01 1.51042221E-02-5.54122582E-06
-4.23211655E+04-8.83191815E+01 8.72968514E-02
5.98780411E-08-1.36147269E-11-3.66182071E+04
o-C6H3I Cy
A08/05C 6.H 3.I 1. 0.G
1.33050435E+01 1.34129920E-02-4.90406618E-06
5.86748176E+04-4.12260115E+01 1.77626967E+00
-3.05265417E-08 1.66127632E-11 6.22557563E+04
TRI-NITRO BENZEN T 5/98C 6H 3N 3O 6G

7.76582905E-10-4.73009453E-14
6.55632797E-02-5.95894174E-05
1.69275934E+01-2.22069515E+03
200.000 6000.000 1000.
6.57753914E-10-3.92832116E-14
5.45901804E-02-7.88221454E-05
1.76237455E+01 8.72054353E+04
200.000 6000.000 1000.
6.57750013E-10-3.92823272E-14
5.45394069E-02-7.86796301E-05
1.76090439E+01 8.72074482E+04
200.000 6000.000 1000.
7.75171464E-10-4.68121821E-14
2.54304386E-02 2.14951562E-05
2.24157823E+01 8.76673882E+04
200.000 6000.000 1000.
8.86735966E-10-5.37158454E-14
5.52756612E-02-3.01609266E-05
1.97436085E+01 8.07159532E+02
200.000 6000.000 1000.
8.83290829E-10-5.34797521E-14
5.31699562E-02-2.59994346E-05
1.71505728E+01-5.18816382E+02
200.000 6000.000 1000.
8.82942340E-10-5.32711832E-14
7.13669355E-02-6.63730092E-05
2.33240058E+01-2.27397646E+04
298.150 3000.000 1000.
3.49123249E-09-2.24394761E-13
5.06643694E-02-1.50612584E-05
7.09136936E+00-2.38524700E+03
200.000 6000.000 1000.
9.08005114E-10-5.49482329E-14
9.12361582E-02-1.04155296E-04
2.69710455E+01-3.33453204E+04
200.000 6000.000 1000.
8.01426651E-10-4.83968269E-14
3.57073993E-02-1.00289131E-06
2.04443084E+01 6.43110899E+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

2.87195273E+01 2.08056280E-02-8.03680268E-06
-3.92148064E+03-1.15710853E+02 2.18818193E+00
5.50716150E-08-1.13737832E-11 3.11892525E+03
1,2-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G
1.05707063E+01 1.56860613E-02-5.68267148E-06
5.04976657E+04-3.32563927E+01 7.21604591E-01
-6.53230986E-08 2.96082142E-11 5.39797980E+04
1,3-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G
1.10822567E+01 1.52050006E-02-5.50413279E-06
5.78788327E+04-3.59993464E+01 1.90321135E-01
-5.98452144E-08 2.82709926E-11 6.15257646E+04
1,4-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G
1.18961684E+01 1.43787478E-02-5.18375433E-06
6.37981144E+04-4.05006008E+01-5.78996617E-01
-3.45973149E-08 1.93580017E-11 6.75574889E+04
1,5-C6H4 trans A02/05C 6.H 4. 0. 0.G
1.22328906E+01 1.36328237E-02-4.80871703E-06
5.80208413E+04-3.69903232E+01 2.21633052E-01
4.76725943E-08-1.28753162E-11 6.08064933E+04

1.35348056E-09-8.32405765E-14
1.02515207E-01-1.05642628E-04
1.95711122E+01 7.49792832E+03
200.000 6000.000 1000.
9.22956737E-10-5.54966417E-14
2.47976151E-02 3.16372209E-05
2.16733825E+01 5.54615216E+04
200.000 6000.000 1000.
8.93543569E-10-5.37122075E-14
2.91815358E-02 2.38253207E-05
2.37632933E+01 6.29851140E+04
200.000 6000.000 1000.
8.39304747E-10-5.03613102E-14
3.95315415E-02-1.83312631E-06
2.58067944E+01 6.90664874E+04
200.000 6000.000 1000.
7.66968774E-10-4.55328106E-14
5.81529280E-02-7.13934059E-05
2.23249817E+01 6.29146636E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

1,5-C6H4 cis
A02/05C 6.H 4. 0. 0.G
1.22388926E+01 1.36279082E-02-4.80715345E-06
5.81401255E+04-3.70117245E+01-4.36293187E-01
5.18458875E-08-1.40527024E-11 6.10383325E+04
C6H4 Pentaene
A02/05C 6.H 4. 0. 0.G
1.15160949E+01 1.45816929E-02-5.21944977E-06
6.35897979E+04-3.41128898E+01 1.72575865E+00
2.38247581E-08-5.11679045E-12 6.61423782E+04
1,2,3-C6H4-5-yne A03/05C 6.H 4. 0. 0.G
1.19575424E+01 1.40266572E-02-4.98340919E-06
6.24778222E+04-3.45944009E+01 6.27067962E-01
4.20781203E-08-1.12070896E-11 6.51861777E+04
O-CHLOROPHENYL
S 6/01C 6.H 4.CL 1. 0.G
1.44384386E+01 1.52000987E-02-5.57438606E-06
3.02001028E+04-4.99704496E+01 1.61880112E-01
-4.13968410E-08 2.25995610E-11 3.45672294E+04
m-CHLOROPHENYL
S 6/01C 6.H 4.CL 1. 0.G
1.45027534E+01 1.51288383E-02-5.54539620E-06
2.94485822E+04-5.03741566E+01-4.60582399E-02
-3.76582691E-08 2.13062831E-11 3.38418761E+04
P-CHLOROPHENYL
S 6/01C 6.H 4.CL 1. 0.G
1.44772310E+01 1.51913741E-02-5.59219624E-06
2.96797652E+04-5.01940297E+01 4.13120770E-02
-3.87394504E-08 2.16914777E-11 3.40515357E+04
C6H4ClO o-Cl-phenoT06/03C 6.H 4.CL 1.O 1.G
1.53867708E+01 1.69350990E-02-6.18032414E-06
-3.05114157E+03-5.43107079E+01 9.57405366E-01
-4.98052355E-08 2.53381197E-11 1.53738766E+03
o-C6H4ClO Radical T 9/07C 6.H 4.CL 1.O 1.G

200.000 6000.000 1000.

7.66746640E-10-4.55210640E-14
6.12732353E-02-7.68492543E-05
2.53964956E+01 6.30485193E+04
200.000 6000.000 1000.
8.40605048E-10-5.02392470E-14
4.58663914E-02-4.46314139E-05
1.55428939E+01 6.83458811E+04
200.000 6000.000 1000.
7.98638006E-10-4.75692474E-14
5.48105471E-02-6.45567865E-05
2.17065953E+01 6.73168030E+04
200.000 6000.000 1000.
9.12463189E-10-5.51404855E-14
4.30726825E-02 4.84191280E-07
2.61860763E+01 3.64630796E+04
200.000 6000.000 1000.
9.07354105E-10-5.48075943E-14
4.47703825E-02-3.43359616E-06
2.69429649E+01 3.57233511E+04
200.000 6000.000 1000.
9.20192422E-10-5.57428868E-14
4.42723819E-02-2.32486285E-06
2.65941669E+01 3.59447664E+04
200.000 6000.000 1000.
1.00884274E-09-6.08772262E-14
4.20335440E-02 8.56567765E-06
2.34806486E+01 3.68031309E+03
200.000 6000.000 1000.

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

1.53869277E+01 1.69350046E-02-6.18030211E-06
-2.77545771E+03-5.43097126E+01 9.59695623E-01
-4.99174832E-08 2.53824599E-11 1.81341837E+03
C6H4Cl2 o-ClbenzenT12/05C 6.H 4.CL 2. 0.G
1.55735676E+01 1.67342352E-02-6.09969381E-06
-3.31190676E+03-5.48385589E+01 1.26044670E+00
-4.31886314E-08 2.27188228E-11 1.17419829E+03
C6H4Cl2 m-ClbenzenT12/05C 6.H 4.CL 2. 0.G
1.56284875E+01 1.66612052E-02-6.06792068E-06
-4.01679573E+03-5.56446110E+01 1.34400473E+00
-4.32651462E-08 2.27732161E-11 4.54694405E+02
C6H4Cl2 p-ClbenzenT12/05C 6.H 4.CL 2. 0.G
1.56102383E+01 1.66825121E-02-6.07673267E-06
-3.95782009E+03-5.62355474E+01 1.28623807E+00
-4.18589946E-08 2.22086792E-11 5.15227899E+02
2,4-C6H4Cl2O cis T 1/06C 6.H 4.CL 2.O 1.G
1.86655182E+01 1.61135419E-02-5.85997481E-06
-2.67629586E+04-7.06574015E+01-6.26808805E-01
-1.39140791E-09 8.63942302E-12-2.14068910E+04
2,4-C6H4Cl2O transT 1/06C 6.H 4.CL 2.O 1.G
1.80137926E+01 1.65922573E-02-6.00696030E-06
-2.49228999E+04-6.61396801E+01 1.46996801E-01
1.50692892E-08 1.34115845E-12-2.00647636E+04
o-C6H4I radical A08/05C 6.H 4.I 1. 0.G
1.35035874E+01 1.58549160E-02-5.76920884E-06
4.54058274E+04-4.27139862E+01 2.03414502E+00
-6.71751371E-08 3.10075057E-11 4.93429522E+04
o-C6H4I2
A08/05C 6.H 4.I 2. 0.G
1.37138831E+01 1.88326408E-02-6.95336680E-06
2.38458232E+04-3.96814444E+01 3.81101190E+00

1.00884056E-09-6.08771561E-14
4.20021843E-02 8.66273704E-06
2.34759838E+01 3.95628943E+03
200.000 6000.000 1000.
9.94881805E-10-6.00012362E-14
4.32013913E-02 3.15096017E-06
2.19736265E+01 3.42338298E+03
200.000 6000.000 1000.
9.89162331E-10-5.96345333E-14
4.31093217E-02 3.18990343E-06
2.09952952E+01 2.72491825E+03
200.000 6000.000 1000.
9.90708114E-10-5.97321375E-14
4.35301026E-02 1.98096846E-06
2.05508309E+01 2.77876243E+03
200.000 6000.000 1000.
9.54792965E-10-5.75567835E-14
6.69309275E-02-4.37358123E-05
2.93376274E+01-1.90039774E+04
200.000 6000.000 1000.
9.75704442E-10-5.86873641E-14
6.70772919E-02-5.41186297E-05
2.58027499E+01-1.74872824E+04
200.000 6000.000 1000.
9.39544809E-10-5.65700366E-14
2.89038569E-02 2.97018989E-05
2.06684955E+01 5.13784216E+04
200.000 6000.000 1000.
1.14317842E-09-6.93053737E-14
3.44177711E-02 6.56146547E-07

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

-2.35164054E-08 1.12985060E-11 2.73109585E+04

m-C6H4I2
A08/05C 6.H 4.I 2. 0.G
1.60908067E+01 1.62362626E-02-5.91117203E-06
2.24832562E+04-5.30465845E+01 3.46942264E+00
-5.63874729E-08 2.71654060E-11 2.66402451E+04
p-C6H4I2
A08/05C 6.H 4.I 2. 0.G
1.52787357E+01 1.76683769E-02-6.59041284E-06
2.24710423E+04-5.12934236E+01 4.13755327E+00
-5.79087837E-08 2.56642444E-11 2.65388293E+04
C6H4N4O2 4-Nitro A12/04C 6.H 4.N 4.O 2.G
2.18951683E+01 2.16718761E-02-8.19157895E-06
3.75490205E+04-8.46634576E+01 2.14105578E+00
-2.47066996E-08 1.66809458E-11 4.35878355E+04
C6H4O2 O=C6H4=O T11/10C 6.H 4.O 2. 0.G
1.42767207E+01 1.79604886E-02-6.55668628E-06
-2.10005333E+04-5.10532547E+01 8.56752829E-01
-4.07329483E-08 2.08923980E-11-1.66793345E+04
C6H5 CHAIN
T09/90C 6H 5
0
0G

1.47131881E+01 2.99416322E+04
200.000 6000.000 1000.
9.63342746E-10-5.80651596E-14
3.48832342E-02 1.81905849E-05
1.57520683E+01 2.92872099E+04
200.000 6000.000 1000.
1.09072046E-09-6.64257232E-14
2.89111692E-02 2.65768114E-05
1.10745679E+01 2.91899342E+04
200.000 6000.000 1000.
1.36294486E-09-8.31998956E-14
6.48319303E-02-2.22920220E-05
2.01821296E+01 4.68698697E+04
200.000 6000.000 1000.
1.07039909E-09-6.45932422E-14
4.15770864E-02 4.09303995E-06
2.14023399E+01-1.46103927E+04
200.000 6000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.13411768E+02 0.14720221E-01-0.50817705E-05
0.58503716E+05-0.41652032E+02 0.77929707E+00
0.16187164E-07 0.33735744E-12 0.61650312E+05
C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G
1.09540673E+01 1.82072569E-02-6.63331157E-06
3.51098413E+04-3.64320659E+01 4.91024498E-01
-1.13389805E-07 4.89202543E-11 3.92340510E+04
C6H5+ phenyl cat T07/10C 6.H 5.E -1. 0.G
1.15692134E+01 1.72456015E-02-6.19164348E-06
1.32117254E+05-3.87632521E+01-3.37018259E+00
1.28151535E-08 7.41617261E-13 1.36236114E+05
C6H5- phenyl ani T07/10C 6.H 5.E 1. 0.G
1.08634348E+01 1.83497433E-02-6.69819699E-06
2.18149854E+04-3.60130119E+01-3.80164800E+00
-2.88027724E-09 6.02947728E-12 2.61637074E+04
C6H5 FULVENYL RA A03/05C 6.H 5. 0. 0.G
1.18218485E+01 1.69728200E-02-6.08273807E-06
5.07444189E+04-3.91774906E+01 4.38207659E-02
-6.83854398E-08 3.25016824E-11 5.46447646E+04
C6H5 FULVENYL M T05/97C 6H 5
0
0G

0.79886354E-09-0.46950844E-13
0.54372126E-01-0.47873814E-04
0.22128592E+02 0.63908517E+05
200.000 6000.000 1000.
1.08125690E-09-6.51736617E-14
1.72669813E-02 7.02556406E-05
2.42505364E+01 4.05676342E+04
298.150 6000.000 1000.
9.99618117E-10-5.98575507E-14
5.88389707E-02-4.54626268E-05
3.83376816E+01 1.37470518E+05
298.150 6000.000 1000.
1.09316457E-09-6.59443297E-14
5.38073593E-02-2.96127100E-05
4.10900569E+01 2.71573430E+04
200.000 6000.000 1000.
9.80872464E-10-5.86876305E-14
3.20479966E-02 2.74260552E-05
2.53346807E+01 5.62047726E+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

1.29807636E+01 1.62661044E-02-5.90215593E-06
5.31703711E+04-4.45338857E+01-8.96711182E-01
-4.48391263E-08 2.43949284E-11 5.73811680E+04
C6H5Br Bromobenz T 7/10C 6.H 5.BR 1. 0.G
1.31606607E+01 1.87039652E-02-6.76469039E-06
6.51429676E+03-4.44241107E+01 1.69850828E+00
-8.64968662E-08 3.85143133E-11 1.06734771E+04
C6H5Br+ Cation T 9/11C 6.H 5.BR 1.E -1.G
1.33846111E+01 1.84441165E-02-6.65750023E-06
1.11761397E+05-4.43642325E+01-1.75455196E+00
-3.64812386E-09 6.70231039E-12 1.16193356E+05
o-C6H5BrO cis(Z) T 1/06C 6.H 5.BR 1.O 1.G
1.62069583E+01 1.81736207E-02-6.56882817E-06
-1.72227889E+04-5.88572122E+01-5.60438896E-01
-4.37455679E-08 2.41972816E-11-1.21113603E+04
o-C6H5BrO trans E T 2/06C 6.H 5.BR 1.O 1.G
1.55477584E+01 1.86288830E-02-6.70053766E-06
-1.52449204E+04-5.41638204E+01 4.33233846E-01
-2.88661313E-08 1.74244192E-11-1.06791895E+04
C6H5Cl chlorobenz T 1/06C 6.H 5.CL 1. 0.G

9.59452737E-10-5.77215384E-14
4.31740526E-02 2.41329970E-06
2.94156683E+01 5.89769932E+04
200.000 6000.000 1000.
1.09752388E-09-6.59460800E-14
2.66645058E-02 4.57510522E-05
2.00882869E+01 1.26164981E+04
298.150 6000.000 1000.
1.07875747E-09-6.47625828E-14
5.54592328E-02-3.05736452E-05
3.50402157E+01 1.17861065E+05
200.000 6000.000 1000.
1.06573198E-09-6.40485593E-14
5.15780524E-02-2.65589293E-06
3.04787324E+01-1.00844620E+04
200.000 6000.000 1000.
1.08344933E-09-6.49579575E-14
5.07093071E-02-1.12062338E-05
2.60268896E+01-8.44397565E+03
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

1.30901399E+01 1.87767416E-02-6.79334385E-06
1.88362608E+02-4.54546468E+01 9.77172249E-01
-8.07708061E-08 3.66013371E-11 4.45896961E+03
C6H5CL+ Chlorobe T 9/11C 6.H 5.CL 1.E -1.G
1.33336383E+01 1.84960439E-02-6.67781479E-06
1.06330815E+05-4.53856530E+01-2.24825312E+00
-3.19483303E-10 5.64263661E-12 1.10841621E+05
o-C6H5ClO cis(Z) T 1/06C 6.H 4.CL 2.O 1.G
1.61735184E+01 1.81755630E-02-6.56338083E-06
-2.28772126E+04-5.98103172E+01-1.07354055E+00
-3.81399101E-08 2.22807120E-11-1.77051276E+04
o-C6H5ClO trans(E)T 1/06C 6.H 4.CL 2.O 1.G
1.55142470E+01 1.86637402E-02-6.71439018E-06
-2.09761374E+04-5.52695399E+01-3.18133700E-01
-2.15535590E-08 1.49346473E-11-1.62995458E+04
C6H5ClO 2,4-cyc T06/03C 6.H 5.CL 1.O 1.G
1.51795595E+01 1.96991331E-02-7.15108952E-06
-1.11242043E+04-5.30610437E+01 1.69565645E+00
-6.58152265E-08 3.11191047E-11-6.58425435E+03
C6H5ClO 2,5-cyc T06/03C 6.H 5.CL 1.O 1.G
1.50103213E+01 1.99756951E-02-7.27896337E-06
-1.34849672E+04-5.27889463E+01 1.78698412E+00
-5.53241392E-08 2.65037680E-11-9.04656573E+03
C6H5F Fluorobenz T 7/10C 6.H 5.F 1. 0.G
1.27113749E+01 1.91510743E-02-6.93687408E-06
-1.99218784E+04-4.48965234E+01 2.62731851E-01
-8.20740862E-08 3.72111105E-11-1.55352480E+04
C6H5F+ Cation
T 9/11C 6.H 5.F 1.E -1.G
1.29669658E+01 1.88494863E-02-6.81136107E-06
8.77590510E+04-4.47045172E+01-2.67218293E+00
-6.60485466E-10 5.70717544E-12 9.23094537E+04
C6H5I Iodobenzen T 7/10C 6.H 5.I 1. 0.G
1.33736645E+01 1.87627447E-02-6.84193191E-06
1.33030078E+04-4.44152368E+01 1.93178979E+00
-7.91975312E-08 3.54307869E-11 1.74375817E+04
C6H5I+ Iodobenze T 97/1C 6.H 5.I 1.E -1.G
1.35194541E+01 1.83580316E-02-6.63399453E-06
1.15779203E+05-4.40305387E+01-1.55037840E+00
-3.34960081E-09 6.56094312E-12 1.20190414E+05
C6H5NO Nitrosobe T 2/06C 6.H 5.N 1.O 1.G
1.52437710E+01 1.94808510E-02-7.13914200E-06
1.67865880E+04-5.61775611E+01 1.68039494E+00
-9.72306912E-08 4.29288331E-11 2.17335652E+04
NITRO-BENZENE
T11/97C 6H 5N 1O 2G

1.10243437E-09-6.62523384E-14
3.00024214E-02 3.92995950E-05
2.20708028E+01 6.28869867E+03
298.150 6000.000 1000.
1.08222649E-09-6.49784718E-14
5.76240085E-02-3.45297933E-05
3.60885972E+01 1.12429476E+05
200.000 6000.000 1000.
1.06421495E-09-6.39319940E-14
5.44049418E-02-8.68621952E-06
3.16420669E+01-1.57486688E+04
200.000 6000.000 1000.
1.08584225E-09-6.51081447E-14
5.46138170E-02-1.91924405E-05
2.81821483E+01-1.41720910E+04
200.000 6000.000 1000.
1.16305239E-09-7.00008591E-14
3.78571909E-02 2.39639291E-05
2.08957084E+01-4.29971219E+03
200.000 6000.000 1000.
1.18670757E-09-7.15400891E-14
3.92434580E-02 1.66121496E-05
1.95344336E+01-6.71957818E+03
200.000 6000.000 1000.
1.12660936E-09-6.77421543E-14
3.08485986E-02 3.97360876E-05
2.44755035E+01-1.38793507E+04
298.150 6000.000 1000.
1.10451295E-09-6.63434249E-14
5.78399808E-02-3.41712273E-05
3.71612867E+01 9.37830371E+04
200.000 6000.000 1000.
1.11591315E-09-6.72888556E-14
2.79645387E-02 4.02135174E-05
1.97895442E+01 1.94719833E+04
298.150 6000.000 1000.
1.07572617E-09-6.46117052E-14
5.52578757E-02-3.06642340E-05
3.50021721E+01 1.21909770E+05
200.000 6000.000 1000.
1.16501325E-09-7.02443744E-14
2.92539015E-02 5.20478105E-05
2.01971932E+01 2.38227802E+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

1.71572651E+01 2.10600071E-02-7.92285643E-06
4.22627769E+02-6.59268666E+01 3.22564706E-01
-6.09010999E-08 2.98988437E-11 6.00070276E+03
C6H5O phenyox ra T11/10C 6.H 5.O 1. 0.G
1.39194640E+01 1.82692821E-02-6.66348032E-06
1.01826410E+03-5.03399303E+01-3.13089926E-01
-6.76854803E-08 3.28002121E-11 5.67534849E+03
C6H5O 2,4-cyclo T06/03C 6.H 5.O 1. 0.G
1.29030189E+01 1.90770078E-02-6.93077391E-06
2.36556456E+04-4.19987250E+01 1.42119736E+00
-6.78383584E-08 3.08907323E-11 2.77038599E+04
C6H5OO peroxy rad T03/06C 6.H 5.O 2. 0.G
1.53210095E+01 1.90635836E-02-6.90890063E-06
1.01192586E+04-5.54641890E+01 6.21315217E-01
-7.77124708E-08 3.69056482E-11 1.49950465E+04

1.31641516E-09-8.03337816E-14
4.78049433E-02 1.44052454E-05
2.56985144E+01 8.24268899E+03
200.000 6000.000 1000.
1.08703146E-09-6.55586708E-14
3.91633523E-02 2.25817444E-05
2.71661147E+01 7.40392398E+03
200.000 6000.000 1000.
1.12768340E-09-6.78871785E-14
3.09988829E-02 3.06365948E-05
2.18583542E+01 2.96565883E+04
200.000 6000.000 1000.
1.12266384E-09-6.75533163E-14
3.87686270E-02 2.99476833E-05
2.49794441E+01 1.70318713E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

C6H6(L)

P10/86C

6H

0L

278.680

500.000 278.68

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 6.36693140E+01-6.00537145E-01 2.66794030E-03
-5.06311144E-06 3.63957227E-09-1.67086237E+03-2.43892912E+02 5.90293355E+03
C6H6 BENZENE
g 6/01C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14
4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05
-1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03
C6H6+ Benzene ion T07/10C 6.H 6.E -1. 0.G 298.150 6000.000 1000.
1.13239951E+01 2.00455354E-02-7.17705183E-06 1.15647943E-09-6.91549506E-14
1.12647885E+05-3.86872855E+01-2.36187504E+00 5.07560177E-02-2.00023139E-05
-1.27433675E-08 9.63134196E-12 1.16788463E+05 3.37616629E+01 1.18142861E+05
C6H6 Fulvene
T12/10C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14
2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05
-9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04
C6H6 Benzvalen T02/04C 6.H 6. 0. 0.G 298.150 6000.000 1000.
1.18859885E+01 1.87773298E-02-6.69841929E-06 1.08549169E-09-6.53737102E-14
4.04476817E+04-4.23000157E+01-8.95191536E-01 2.53574082E-02 6.41883041E-05
-1.15420436E-07 5.17549322E-11 4.50723354E+04 2.98460408E+01 4.62959333E+04
C6H6 1,3-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.16492306E+01 1.91179786E-02-6.79248428E-06 1.08835980E-09-6.48105723E-14
4.20820448E+04-3.42312621E+01 1.49404579E+00 4.73666457E-02-3.35829125E-05
8.79564694E-09 9.24848243E-13 4.49182853E+04 1.82483063E+01 4.71901493E+04
C6H6 2,4-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.02546916E+01 2.06082372E-02-7.38382179E-06 1.18968316E-09-7.11140162E-14
3.96350323E+04-2.57727679E+01 5.34555093E+00 1.96720327E-02 2.42747636E-05
-4.20607694E-08 1.73660983E-11 4.17845840E+04 3.30280048E+00 4.43922646E+04
C6H6 1,5-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.27627347E+01 1.77516318E-02-6.31267704E-06 1.01181415E-09-6.02595474E-14
4.47746179E+04-3.91868742E+01 1.05462594E+00 5.30359803E-02-4.42294933E-05
1.60203849E-08-7.28253865E-13 4.78609473E+04 2.05280769E+01 5.01732177E+04
C6H6 1,2,4,5
A03/05C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.18041233E+01 1.90294928E-02-6.86057265E-06 1.10920501E-09-6.64442984E-14
4.23294268E+04-3.35946492E+01 3.10289191E+00 2.90180407E-02 1.88556724E-05
-4.87757671E-08 2.28149663E-11 4.53592635E+04 1.45726287E+01 4.76551215E+04
C6H6 1,2-Hexadi T11/10C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.28917993E+01 1.87846596E-02-6.75323481E-06 1.09103560E-09-6.53558491E-14
4.43776462E+04-4.07135109E+01 2.21979932E+00 3.93045111E-02-4.49195341E-06
-2.49701907E-08 1.38867376E-11 4.77608479E+04 1.65546134E+01 5.00871676E+04
C6H6 3,4-Dimethy T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.18846230E+01 1.94000819E-02-6.91019620E-06 1.10955461E-09-6.61840646E-14
3.53276495E+04-3.95844044E+01 8.75438580E-01 3.19344033E-02 2.88422272E-05
-6.81200940E-08 3.18859041E-11 3.90691932E+04 2.11423417E+01 4.08848444E+04
C6H6 1,3-Hexadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.22304631E+01 1.89883799E-02-6.73575131E-06 1.07834966E-09-6.41836493E-14
3.58932777E+04-3.78614683E+01 2.05823238E+00 3.89538627E-02-4.05258863E-06
-2.62016297E-08 1.47393810E-11 3.90476614E+04 1.64911833E+01 4.13120754E+04
C6H6 1,3-Butadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 1000.
1.23218959E+01 1.88371054E-02-6.66549991E-06 1.06532424E-09-6.33348904E-14
3.62403313E+04-3.86746959E+01 7.44284205E-01 4.72659274E-02-2.19463897E-05
-9.84218905E-09 9.27385794E-12 3.95566017E+04 2.18137752E+01 4.16703657E+04
C6H5OH,phenol
g 8/00C 6.H 6.O 1. 0.G 200.000 6000.000 1000.
1.41552427E+01 1.99350340E-02-7.18219540E-06 1.16229002E-09-6.97147483E-14
-1.81287441E+04-5.17984911E+01-2.90978575E-01 4.08562397E-02 2.42829425E-05
-7.14477617E-08 3.46002146E-11-1.34129780E+04 2.68745637E+01-1.15940687E+04
C6H6O 2,4-cyclo T06/03C 6.H 6.O 1. 0.G 200.000 6000.000 1000.
1.26746353E+01 2.18954738E-02-7.93048713E-06 1.28766673E-09-7.74049768E-14
-8.76791877E+03-4.29349247E+01 1.42905833E+00 2.75022373E-02 4.89356224E-05

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

-8.89267073E-08 3.89096730E-11-4.52491549E+03 2.10316391E+01-2.60147621E+03

C6H5OOH hydroper T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 1000.
1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14
-7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05
-8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02
C6H7 1,4-CyDiEne T 8/10C 6.H 7. 0. 0.G 200.000 6000.000 1000.
1.14416904E+01 2.28023386E-02-8.21084119E-06 1.32793102E-09-7.96046682E-14
1.95096674E+04-3.89180376E+01 9.89769161E-01 2.08229745E-02 7.09544962E-05
-1.14720397E-07 4.92346711E-11 2.37120517E+04 2.20321792E+01 2.53560814E+04
C6H7 1,3,5 Linear A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000.
1.26756164E+01 2.04172005E-02-7.25924649E-06 1.15611123E-09-6.84356944E-14
4.62236276E+04-3.66322038E+01 2.82605342E+00 3.48404920E-02 1.31406933E-05
-4.68820461E-08 2.29960533E-11 4.94582065E+04 1.70295025E+01 5.18836511E+04
C6H7 C5H5-1-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000.
1.27079227E+01 2.13529273E-02-7.71585835E-06 1.25058460E-09-7.50743824E-14
3.41136541E+04-4.24117660E+01 1.64289716E+00 2.65257755E-02 5.29482958E-05
-9.65595872E-08 4.29631206E-11 3.82157747E+04 2.03616391E+01 4.01818508E+04
C6H7 C5H5-3-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000.
1.31180563E+01 2.10247437E-02-7.60660029E-06 1.23388906E-09-7.41144871E-14
2.35701438E+04-4.51867987E+01-4.65377649E-02 3.96188470E-02 2.21522238E-05
-6.60053606E-08 3.19768019E-11 2.79177074E+04 2.66778342E+01 2.97451371E+04
C6H7 C5H4-1-CH3 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 1000.
1.28996538E+01 2.12183240E-02-7.67565006E-06 1.24495899E-09-7.47731827E-14
2.12053775E+04-4.47534535E+01 5.64034275E-01 3.84201803E-02 1.94958520E-05
-5.95545053E-08 2.86869522E-11 2.53304225E+04 2.27464371E+01 2.72743433E+04
C6H5NH2(L)
P 6/95C 6.H 7.N 1. 0.C 267.130 460.000 267.13
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.76544974E+01-3.11868497E-01 1.30585811E-03
-2.19040282E-06 1.31395681E-09-4.38670916E+03-1.96839076E+02 3.78855759E+03
C6H7N ANILINE
T 2/92C 6H 7N 1
0G 298.150 5000.000 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

0.13217261E+02 0.24501606E-01-0.93690211E-05 0.16310315E-08-0.10639893E-12

0.40229641E+04-0.47212282E+02-0.23879495E+01 0.62140204E-01-0.35907649E-04
0.22025563E-08 0.38067823E-11 0.87295677E+04 0.35046606E+02 0.10468446E+05
C6H7O5(NO2)3 NC T 7/10C 6.H 7.O 11.N 3.G 200.000 6000.000 1000.
4.83471632E+02-7.12817372E-01 3.61866861E-04-7.27360812E-08 5.06439802E-12
-2.72291069E+05-2.67125054E+03 4.69534423E+00 9.25489601E-02 2.89557717E-05
-1.19306239E-07 5.79556010E-11-8.41632854E+04-5.91311936E-01-7.86024432E+04
C6H8 DIHYDROBENZVAT02/04C 6.H 8. 0. 0.G 200.000 6000.000 1000.
1.28729403E+01 2.38087609E-02-8.69023186E-06 1.41812611E-09-8.55395874E-14
2.09789566E+04-4.90200962E+01 6.73185642E-01 1.27777539E-02 1.15643866E-04
-1.73057475E-07 7.32867255E-11 2.61939628E+04 2.39322490E+01 2.76769166E+04
C6H8 CY C5H5-1-CH3A03/05C 6.H 8. 0. 0.G 200.000 6000.000 1000.
1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14
7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05
-1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04
C6H8 3-CH3-1,3C5H5T 1/07C 6.H 8. 0. 0.G 200.000 6000.000 1000.
1.11438571E+01 2.51265706E-02-9.00536078E-06 1.45167109E-09-8.68188102E-14
6.15685018E+03-3.61900531E+01 3.15023799E+00 1.30929547E-02 8.49819174E-05
-1.23780433E-07 5.11852420E-11 9.89179835E+03 1.29939079E+01 1.19433443E+04
C6H8
L 8/89C 6H 8
0
0G 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

0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13

0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04
-0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05
H8C6 (1,3-CYCLO) T 2/90H 8C 6
0
0G 200.000 6000.000 1000.

2
3
4
1

0.11779870E+02 0.25519980E-01-0.92666947E-05 0.15068122E-08-0.90658701E-13

0.65486686E+04-0.41618805E+02 0.17265319E+01 0.14887612E-01 0.94809230E-04
-0.14083394E-06 0.58859873E-10 0.11021297E+05 0.19130886E+02 0.12784878E+05

2
3
4

C6H8 (1,4-CYCLO) T 2/90C

6H

0G

200.000 6000.000 1000.

0.11453943E+02 0.25861139E-01-0.94007909E-05 0.15296731E-08-0.92076611E-13

0.69849680E+04-0.40634874E+02 0.19018200E+01 0.14819394E-01 0.91312194E-04
-0.13458949E-06 0.55907972E-10 0.11316750E+05 0.17407151E+02 0.13109612E+05
C6H8O5(NO2)2
T 7/10C 6.H 8.O 9.N 2.G 200.000 6000.000 1000.
4.50435113E+02-6.65621252E-01 3.36779953E-04-6.71657162E-08 4.63780945E-12
-2.71217913E+05-2.48944449E+03 3.86997111E+00 8.54861418E-02 2.38648289E-05
-1.06426102E-07 5.22710669E-11-9.56129821E+04 1.84687520E+00-9.06343537E+04
C6H9 a
A05/05C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.28337418E+01 2.50402195E-02-8.89066578E-06 1.41988377E-09-8.43184829E-14
1.48497750E+04-3.82494268E+01 3.73081988E+00 3.16118987E-02 3.09371935E-05
-6.53851492E-08 2.94240980E-11 1.81904792E+04 1.30369615E+01 2.08658790E+04
C6H9 b
A05/05C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.29128125E+01 2.49789213E-02-8.89951453E-06 1.42497072E-09-8.47614769E-14
2.59056103E+04-3.64451228E+01 4.61356093E+00 2.58846293E-02 4.54508557E-05
-8.10845041E-08 3.54678866E-11 2.91520568E+04 1.14181789E+01 3.19361425E+04
C6H9 c CyHexenyl-3A05/05C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.13323277E+01 2.81990701E-02-1.01386508E-05 1.63781300E-09-9.80945860E-14
9.61555288E+03-3.85483471E+01 2.16099562E+00 1.36943982E-02 9.99484967E-05
-1.44517419E-07 5.96459936E-11 1.39334953E+04 1.80484569E+01 1.58120741E+04
C6H9 Cy C5H6-CH3 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.23587689E+01 2.70420128E-02-9.77062449E-06 1.58360669E-09-9.50683666E-14
1.61870653E+04-4.32405993E+01 3.86577624E+00 7.70961470E-03 1.11177443E-04
-1.54635897E-07 6.30017592E-11 2.04657451E+04 1.05842411E+01 2.26673947E+04
C6H9 Cy C5H7-4CH2 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.28004531E+01 2.62432567E-02-9.38824650E-06 1.51151443E-09-9.03196262E-14
1.94773825E+04-4.50030753E+01 2.25978996E+00 2.10480383E-02 8.16756034E-05
-1.28838961E-07 5.49321877E-11 2.38441556E+04 1.71670712E+01 2.59463545E+04
C6H9 1-C5H7-3-CH2 A04/05C 6.H 9. 0. 0.G 200.000 6000.000 1000.
1.18634484E+01 2.70294846E-02-9.65911211E-06 1.55394507E-09-9.28041069E-14
1.93825470E+04-3.85521731E+01 3.57987649E+00 1.12979205E-02 1.00236207E-04
-1.44017416E-07 5.95983742E-11 2.33547327E+04 1.30536118E+01 2.55533423E+04
C6H9 C5H7-3-CH2* S 8/01C 6H 9
0
0G 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

0.13077980E+02 0.24417660E-01-0.76107300E-05 0.11419440E-08-0.67470450E-13

0.81911070E+04-0.46905720E+02-0.59623810E+01 0.70753750E-01-0.46027670E-04
0.13313790E-07-0.11235350E-11 0.14037320E+05 0.53699530E+02 0.15685702E+05
C6H9I-3-iodo
A08/05C 6.H 9.I 1. 0.G 200.000 6000.000 1000.
1.37186171E+01 2.88259443E-02-1.03831858E-05 1.67941393E-09-1.00674506E-13
1.28492265E+03-4.68652571E+01 3.97475016E+00 1.42793424E-02 1.03555742E-04
-1.49989737E-07 6.19200179E-11 5.83559728E+03 1.30713396E+01 8.30307499E+03
C6H10 1,3-HexadienA09/05C 6.H 10. 0. 0.G 200.000 6000.000 1000.
1.22036500E+01 2.83718594E-02-1.01536016E-05 1.62760437E-09-9.68053329E-14
9.92055464E+02-3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05
-8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03
C6H10,cyclog 1/93C 6.H 10. 0. 0.G 200.000 6000.000 1000.
1.17732584E+01 3.09483545E-02-1.12347470E-05 1.82632297E-09-1.09855802E-13
-7.20259047E+03-4.26551390E+01 2.36636823E+00 1.06805227E-02 1.18223934E-04
-1.65681286E-07 6.76137946E-11-2.48250573E+03 1.67688051E+01-5.53249680E+02
C6H10 CyC5H7-CH3 A09/04C 6.H 10. 0. 0.G 200.000 6000.000 1000.
1.17597909E+01 3.02653241E-02-1.09337044E-05 1.77193386E-09-1.06366036E-13
-5.56308227E+03-4.24415838E+01 2.77310355E+00 9.17838384E-03 1.17713565E-04
-1.62911323E-07 6.60032485E-11-9.66456768E+02 1.47665739E+01 1.01750410E+03
C6H10O5 Cellulose T 6/10C 6.H 10.O 5. 0.G 200.000 6000.000 1000.
2.33130225E+01 3.43083933E-02-1.27584611E-05 2.10987074E-09-1.28472368E-13
-1.26177509E+05-1.12638666E+02 4.16098795E+00 3.14407020E-02 1.35876557E-04
-2.14729304E-07 9.00954106E-11-1.18971617E+05-2.06716162E+00-1.15514925E+05
C6H10O5 LEVOGLU T 7/11C 6.H 10.O 5. 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

2.12576214E+01 3.37539382E-02-1.20813981E-05
-1.11211229E+05-8.77630870E+01 1.02547518E+00
-1.24490765E-07 5.63559044E-11-1.04096426E+05
C6H11 1-ene-6-yl A07/05C 6.H 11. 0. 0.G
1.34689347E+01 2.93407723E-02-1.05597833E-05
1.29566669E+04-3.78640667E+01 5.35649510E+00
-1.21172346E-07 5.11597188E-11 1.65972774E+04
C6H11 2-ene-6-yl A07/05C 6.H 11. 0. 0.G
1.27605793E+01 3.01168355E-02-1.08197236E-05
1.22100274E+04-3.54020393E+01 6.23788522E+00
-1.04621010E-07 4.32055091E-11 1.53829414E+04
C6H11 3-ene-6yl A07/05C 6.H 11. 0. 0.G
1.33625885E+01 2.96436808E-02-1.06633691E-05
1.20158790E+04-3.93326138E+01 5.59157708E+00
-1.14012165E-07 4.75032751E-11 1.55897538E+04
C6H11 1ene2M-yl A07/05C 6.H 11. 0. 0.G
1.35236225E+01 2.93883533E-02-1.05716798E-05
4.80822757E+03-4.14343179E+01 3.00563392E+00
-9.38814873E-08 4.13292780E-11 8.83724196E+03
C6H11 2M-1ENE-5YL T11/95C 6H 11
0
0G

1.94697983E-09-1.16455270E-13
5.39527246E-02 5.79173470E-05
2.48252942E+01-1.01100366E+05
200.000 6000.000 1000.
1.69865803E-09-1.01266746E-13
1.95201537E-02 7.89832938E-05
1.13655159E+01 1.95444321E+04
200.000 6000.000 1000.
1.73977051E-09-1.03692791E-13
1.86370994E-02 7.02342856E-05
5.23415999E+00 1.85052897E+04
200.000 6000.000 1000.
1.71602022E-09-1.02335391E-13
1.95048737E-02 7.53690243E-05
8.14490073E+00 1.85868108E+04
200.000 6000.000 1000.
1.70239749E-09-1.01591371E-13
3.26389745E-02 5.08487031E-05
1.87641384E+01 1.14673014E+04
298.150 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.14332084E+02 0.29125927E-01-0.10865216E-04
0.11021737E+05-0.46268468E+02 0.28792433E+01
-0.61187151E-07 0.27837372E-10 0.15246181E+05
C6H11 2M-2ENE-5YL A06/05C 6.H 11. 0. 0.G
1.22192185E+01 3.04565109E-02-1.08745741E-05
4.69640353E+03-3.50603370E+01 3.63027734E+00
-9.22108921E-08 3.93432592E-11 8.28499175E+03
C6H11 2M-2ENE-5YL T11/95C 6H 11
0
0G

0.19028973E-08-0.12681084E-12
0.40613348E-01 0.24127870E-04
0.17899962E+02 0.18015157E+05
200.000 6000.000 1000.
1.74508562E-09-1.03950204E-13
2.78605250E-02 5.48191213E-05
1.54759619E+01 1.09263435E+04
298.150 5000.000 1000.

2
3
4
1
2
3
4
1

0.12977914E+02 0.30699396E-01-0.11544244E-04 0.20325566E-08-0.13596284E-12

0.10444175E+05-0.39319934E+02 0.50011464E+01 0.18999758E-01 0.79270344E-04
-0.11764308E-06 0.48290683E-10 0.14232811E+05 0.98591862E+01 0.17059045E+05
C6H11 2M2EN4YL A06/05C 6.H 11. 0. 0.G 200.000 6000.000 1000.
1.15464940E+01 3.22525680E-02-1.17193892E-05 1.89817435E-09-1.13683723E-13
2.75708577E+03-3.24744443E+01 7.15573896E+00 1.34674499E-02 7.38540091E-05
-9.94466642E-08 3.88336296E-11 5.56268067E+03-2.10097996E+00 8.76905362E+03
C6H11 2M4en3yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 1000.
1.56644556E+01 2.83277423E-02-1.01656596E-05 1.63515295E-09-9.75533048E-14
3.58552903E+03-5.45844939E+01 3.41120809E+00 3.77072862E-02 4.07702069E-05
-8.40649398E-08 3.75403765E-11 8.06781961E+03 1.43676791E+01 1.09726394E+04
C6H11 1en-2M4yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 1000.
1.21446028E+01 3.14688351E-02-1.13442729E-05 1.82084771E-09-1.08228214E-13
1.02900824E+04-3.43984793E+01 5.47596358E+00 2.16998362E-02 6.37297729E-05
-9.68447154E-08 3.99209272E-11 1.34790988E+04 6.78005637E+00 1.64667590E+04
C6H11 Cyhexyl
A06/05C 6.H 11. 0. 0.G 200.000 6000.000 1000.
1.12404984E+01 3.36561705E-02-1.21056416E-05 1.95588984E-09-1.17152247E-13
2.56382321E+03-3.94448686E+01 3.79371262E+00 4.21885696E-03 1.33519603E-04
-1.78159024E-07 7.12566162E-11 6.94149226E+03 1.08152587E+01 9.12130528E+03
C6H11I IodocyHexanA08/05C 6.H 11.I 1. 0.G 200.000 6000.000 1000.
1.35564987E+01 3.43152462E-02-1.23552838E-05 1.99766653E-09-1.19717263E-13
-1.34081288E+04-4.75544759E+01 4.95588995E+00 6.24026007E-03 1.36950270E-04
-1.85303576E-07 7.45515658E-11-8.64749115E+03 9.04456000E+00-6.01358348E+03
C6H11O2 Caproyl R T08/08C 6.H 11.O 2. 0.G 200.000 6000.000 1000.
1.74898472E+01 3.23572344E-02-1.20639382E-05 1.99196097E-09-1.21011962E-13
-4.21480961E+04-6.12606553E+01 6.96271118E+00 1.41212682E-02 1.11861085E-04
-1.55639521E-07 6.23485497E-11-3.68973597E+04 4.65811613E+00-3.34836328E+04
C6H12 trans 3
A03/05C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.22026584E+01 3.33112698E-02-1.19842937E-05 1.92997393E-09-1.15175007E-13
-1.24462369E+04-3.80004425E+01 5.32120633E+00 2.06273139E-02 7.37584289E-05

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

-1.08945044E-07 4.45825285E-11-9.02450060E+03 5.13145237E+00-6.06376082E+03

C6H12 1-Hexene
T10/10C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.22080929E+01 3.32790650E-02-1.19875911E-05 1.92939941E-09-1.15062647E-13
-1.12223522E+04-3.43171769E+01 6.59375238E+00 5.81209593E-03 1.17056541E-04
-1.57671202E-07 6.35227163E-11-7.71664325E+03 4.70097229E+00-4.73979778E+03
C6H12 2-Me-1en
T10/10C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.15866180E+01 3.38174220E-02-1.21775653E-05 1.96349448E-09-1.17302261E-13
-1.29508532E+04-3.17956882E+01 7.32654143E+00 2.24057602E-03 1.19029865E-04
-1.54678347E-07 6.11540315E-11-9.73197010E+03 5.01122875E-01-6.67315621E+03
C6H12 2Me-2en
T10/10C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.07253352E+01 3.46133915E-02-1.23985588E-05 1.99405975E-09-1.18968236E-13
-1.32194553E+04-2.81050813E+01 8.96524961E+00-7.30015904E-03 1.33400236E-04
-1.62499260E-07 6.22491935E-11-1.04524950E+04-7.69362144E+00-7.21713342E+03
C6H12 4MP-2en cis T10/10C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.08919408E+01 3.44485643E-02-1.23252976E-05 1.98033714E-09-1.18062755E-13
-1.29079224E+04-2.91075790E+01 9.28609270E+00-1.03556799E-02 1.43042739E-04
-1.73929507E-07 6.68338370E-11-1.01022167E+04-8.99590794E+00-6.84223700E+03
C6H12 4MP-2en tranT10/10C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.09181044E+01 3.43503335E-02-1.22729205E-05 1.97006798E-09-1.17373540E-13
-1.25010492E+04-2.92799040E+01 8.98380194E+00-8.70700195E-03 1.40050497E-04
-1.71776863E-07 6.62977780E-11-9.65884902E+03-7.71073363E+00-6.43815402E+03
C6H12,cyclog 6/90C 6.H 12. 0. 0.G 200.000 6000.000 1000.
1.32145970E+01 3.58243434E-02-1.32110852E-05 2.17202521E-09-1.31730622E-13
-2.28092102E+04-5.53518322E+01 4.04357527E+00-6.19608335E-03 1.76622274E-04
-2.22968474E-07 8.63668578E-11-1.69203544E+04 8.52527441E+00-1.48294969E+04
C6H12O2 Caproic acT01/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000.
1.46941620E+01 3.69222180E-02-1.32903968E-05 2.14753504E-09-1.28618778E-13
-6.76910877E+04-4.76096538E+01 8.60061113E+00 6.85614684E-05 1.44867152E-04
-1.86132195E-07 7.29407696E-11-6.34338368E+04-3.24945069E+00-5.99200213E+04
C6H12O2 MeValere T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000.
1.58378240E+01 3.59717328E-02-1.32768107E-05 2.17509303E-09-1.31371100E-13
-6.21465723E+04-5.16852808E+01 9.94009566E+00-1.94237664E-03 1.43058991E-04
-1.79758128E-07 6.92778856E-11-5.78022694E+04-7.90691578E+00-5.39835743E+04
C6H12O2 Butyric T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 1000.
1.48730879E+01 3.76656586E-02-1.39006716E-05 2.27853312E-09-1.37692123E-13
-6.36313780E+04-4.63993258E+01 1.04671462E+01-9.87189569E-03 1.64412784E-04
-2.01280378E-07 7.70512593E-11-5.94425403E+04-9.02759989E+00-5.56693501E+04
C6H12O6 Glucose T 6/10C 6.H 12.O 6. 0.G 200.000 6000.000 1000.
2.71159614E+01 3.55978773E-02-1.26796327E-05 2.03397537E-09-1.21203313E-13
-1.37163924E+05-1.12300444E+02 1.56615747E+00 7.90442097E-02 1.94257492E-05
-9.70843789E-08 4.89952405E-11-1.29082781E+05 2.54526657E+01-1.25099663E+05
C6H13 n-hexyl
P10/83C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.39163141E+01 3.48510892E-02-1.26898935E-05 2.07144196E-09-1.24756674E-13
-4.01785625E+03-4.33071846E+01 8.76348959E+00 2.16244832E-03 1.31674686E-04
-1.73828247E-07 6.92518175E-11-5.42630596E+02-5.91729689E+00 3.01881891E+03
C6H13 2-Hexyl
A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.41986473E+01 3.46787125E-02-1.25515738E-05 2.02767674E-09-1.21224274E-13
-3.68102477E+03-4.23012097E+01 7.58145549E+00 1.89615514E-02 8.16571755E-05
-1.18091545E-07 4.81236008E-11-2.27328454E+02 5.28216352E-05 3.38664816E+03
C6H13 2M-1yl
A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.36085138E+01 3.39146566E-02-1.21614746E-05 1.95675271E-09-1.16757847E-13
-2.56836652E+03-4.22106248E+01 6.32753023E+00 2.29432563E-02 7.00368709E-05
-1.05250882E-07 4.31449156E-11 9.48442814E+02 2.87731563E+00 4.28589634E+03
C6H13 2M-5yl
A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.30255399E+01 3.46052579E-02-1.24155454E-05 1.99658702E-09-1.19050622E-13
-2.77515469E+03-3.72134757E+01 6.60629923E+00 1.98623693E-02 7.69757749E-05
-1.11917751E-07 4.55660959E-11 5.59978604E+02 3.72645563E+00 3.89288413E+03
C6H13 2M-4yl
A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.30098703E+01 3.47425832E-02-1.24788818E-05 2.00755656E-09-1.19720967E-13
-4.20396046E+03-3.83895964E+01 6.32479866E+00 2.55005418E-02 5.87383483E-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

-9.03289388E-08 3.69266574E-11-9.62096601E+02 2.93990634E+00 2.41493678E+03

C6H13 2-M-2yl
A07/05C 6.H 13. 0. 0.G 200.000 6000.000 1000.
1.27183265E+01 3.50419951E-02-1.26214954E-05 2.03554638E-09-1.21626246E-13
-4.50680272E+03-3.66810455E+01 7.00863829E+00 1.91966023E-02 7.32824258E-05
-1.04058649E-07 4.16237288E-11-1.33458073E+03 5.81908346E-01 2.06973015E+03
C6H14(L) n-hexa P 4/85C 6.H 14. 0. 0.C 177.860 300.000 300.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.23581200E+01-1.55919703E-01 6.05367043E-04
-5.71237410E-07-1.30759900E-10-3.07686562E+04-1.23866466E+02-2.38931699E+04
C6H14,n-hexane
g 6/01C 6.H 14. 0. 0.G 200.000 6000.000 1000.
1.95158086E+01 2.67753942E-02-7.49783741E-06 1.19510646E-09-7.51957473E-14
-2.94362466E+04-7.74895497E+01 9.87121167E+00-9.36699002E-03 1.69887865E-04
-2.15019520E-07 8.45407091E-11-2.37185495E+04-1.24999353E+01-2.00757471E+04
C6H14 2-MePentan T 3/10C 6.H 14. 0. 0.G 200.000 6000.000 1000.
1.32461305E+01 3.80066597E-02-1.36577010E-05 2.19972944E-09-1.31326304E-13
-2.76226987E+04-4.18371750E+01 6.71148500E+00 2.24792623E-02 7.64011760E-05
-1.10166070E-07 4.42376391E-11-2.41263234E+04 1.63540681E-01-2.06479862E+04
C6H14 3-MethylPe T 4/10C 6.H 14. 0. 0.G 200.000 6000.000 1000.
1.22723166E+01 3.79717489E-02-1.36423014E-05 2.19692163E-09-1.31144406E-13
-2.71169929E+04-3.62407738E+01 6.75963800E+00 1.67429319E-02 8.85667130E-05
-1.21652041E-07 4.82502991E-11-2.37736254E+04 1.15139697E+00-2.04492156E+04
C6H14 2,2-DMButan T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 1000.
1.22507889E+01 3.78130625E-02-1.34821406E-05 2.16238407E-09-1.28777485E-13
-2.86799349E+04-3.84716270E+01 5.49651855E+00 3.15927262E-02 4.50152775E-05
-7.29285883E-08 2.94393835E-11-2.54555248E+04 2.79513100E+00-2.21450558E+04
C6H14 2,3-DiMeth T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 1000.
1.21074318E+01 3.79781055E-02-1.35513801E-05 2.17470277E-09-1.29564043E-13
-2.76970419E+04-3.78070624E+01 5.98759718E+00 2.61324277E-02 5.94131286E-05
-8.78415279E-08 3.48876704E-11-2.44752605E+04 1.08178238E+00-2.11607640E+04
C6H14O 1-hexanol T 6/06C 6.H 14.O 1. 0.G 200.000 6000.000 1000.
1.37864498E+01 4.08041793E-02-1.45869163E-05 2.34713729E-09-1.40186509E-13
-4.56238922E+04-4.92849589E+01 6.49555116E+00 5.72279455E-03 1.46632422E-04
-1.93096407E-07 7.64563028E-11-4.09904924E+04 1.54922612E+00-3.78494944E+04
C6H14O 2-hexanol T 7/10C 6.H 14.O 1. 0.G 200.000 6000.000 1000.
1.42081596E+01 4.01725528E-02-1.43000923E-05 2.29435762E-09-1.36757175E-13
-4.83900143E+04-5.02252916E+01 6.96299541E+00 1.04291937E-02 1.28852556E-04
-1.72529709E-07 6.85231849E-11-4.40166915E+04-9.00731768E-01-4.06473262E+04
C6H14O 3-Hexanol D02/11C 6.H 14.O 1. 0.G 200.000 6000.000 1000.
1.55400308E+01 3.93465732E-02-1.39833163E-05 2.24105666E-09-1.33476692E-13
-4.80971714E+04-5.78281787E+01 7.07296067E+00 1.73557079E-02 1.12931398E-04
-1.58288456E-07 6.39392579E-11-4.36217419E+04-3.31456751E+00-4.00264117E+04
BENZOTRIFUROXAN T 8/99C 6N 6O 6
0G 200.000 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

3.25028258E+01 1.96519737E-02-7.62353333E-06
-1.33442030E+04-1.47193860E+02-8.43434844E-01
-7.99732470E-09 1.54458617E-11-3.76608113E+03
C7 linear singlet T04/09C 7. 0. 0. 0.G
1.26083266E+01 6.67144456E-03-2.52621952E-06
1.54475261E+05-3.71489229E+01 3.38696683E+00
6.56305567E-08-2.26941954E-11 1.56544526E+05
C7F16
T12/94C 7F 16
0
0G

1.29360949E-09-8.01216134E-14
1.03343605E-01-6.42039528E-05
2.69680087E+01
200.000 6000.000 1000.
4.22093703E-10-2.58706421E-14
4.56108600E-02-7.47844134E-05
7.67058229E+00 1.59039879E+05
298.150 5000.000 1000.

2
3
4
1
2
3
4
1

0.49255494E+02 0.15917852E-01-0.66760164E-05
-0.42550985E+06-0.20796807E+03-0.31954899E+01
0.11047553E-06-0.21600066E-10-0.41264667E+06
C7H linear
T11/07C 7.H 1. 0. 0.G
1.38132116E+01 7.95859010E-03-2.91518811E-06
1.26161388E+05-4.23319022E+01 1.11875016E+00
1.12445894E-07-3.87830270E-11 1.28585392E+05
C7H4 CH(CCH)3
T08/02C 7.H 4. 0. 0.G

0.12359725E-08-0.84204573E-13
0.18606616E+00-0.21215520E-03
0.55907556E+02-0.40699560E+06
200.000 6000.000 1000.
4.76873382E-10-2.88137491E-14
6.91735517E-02-1.24650496E-04
1.73765697E+01 1.31096120E+05
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

1.29422979E+01 1.62480659E-02-5.88121491E-06 9.54331104E-10-5.73366914E-14

7.57321451E+04-4.32325986E+01-5.84080437E-01 5.22529624E-02-3.19358974E-05
-3.67937454E-09 8.15253334E-12 7.94574218E+04 2.67188586E+01 8.13198132E+04
C7H5N PhenylCN T09/06C 7.H 5.N 1. 0.G 200.000 6000.000 1000.
1.39611995E+01 2.07534433E-02-7.52243164E-06 1.22215832E-09-7.35027372E-14
1.91070298E+04-4.92867771E+01 8.92342266E-01 3.58896831E-02 3.08693607E-05
-7.31392091E-08 3.38286898E-11 2.36204064E+04 2.29691290E+01 2.56258055E+04
TNT
Solid Yin T12/08C 7.H 5.N 3.O 6.G 290.000 353.800 353.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.76323267E+03-6.62925737E+01 3.45483562E-01
-7.95964538E-04 6.85394484E-07-2.83973511E+05-1.70172124E+04-7.59857165E+03
C7H5(NO2)3 (TNT) A 8/05C 7.H 5.N 3.O 6.G 200.000 6000.000 1000.
3.18243437E+01 2.61420691E-02-1.00880385E-05 1.69978925E-09-1.04624131E-13
-1.04731295E+04-1.37140750E+02 3.19573446E+00 8.62220253E-02-2.31687328E-05
-4.31207526E-08 2.63452650E-11-1.60910932E+03 1.54067756E+01 2.89852800E+03
Tetryl Solid Yin T12/08C 7.H 5.N 5.O 8.G 290.000 401.500 401.5
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.53679003E+03 2.97271189E+01-1.28541885E-01
2.45677286E-04-1.74152468E-07 1.72331689E+05 9.51707706E+03 4.93152332E+03
C7H5O C6H5-C*O T08/08C 7.H 5.O 1. 0.G 200.000 6000.000 1000.
1.47994023E+01 1.95514720E-02-7.08123633E-06 1.14801298E-09-6.89549591E-14
8.24960660E+03-5.20904315E+01 1.46730503E+00 3.41141681E-02 3.62308046E-05
-8.05023430E-08 3.70387613E-11 1.28540546E+04 2.17255734E+01 1.49862955E+04
C7H6O C6H5-CHO T08/08C 7.H 6.O 1. 0.G 200.000 6000.000 1000.
1.56015162E+01 2.18827888E-02-8.01082769E-06 1.30962791E-09-7.91372656E-14
-1.20437393E+04-5.86979950E+01 1.57674040E+00 3.02180643E-02 5.99285319E-05
-1.09114726E-07 4.80953568E-11-6.86186490E+03 2.06412628E+01-4.71212086E+03
C7H6O2 C6H5-COOH T 2/11C 7.H 6.O 2. 0.G 200.000 6000.000 1000.
1.61565224E+01 2.36670124E-02-8.61709181E-06 1.40139341E-09-8.42751215E-14
-4.35702715E+04-5.92512040E+01 1.61115192E+00 3.47975197E-02 5.39575952E-05
-1.04489253E-07 4.66465473E-11-3.83218865E+04 2.24209816E+01-3.60026364E+04
C7H7 Cyheptatrien A09/05C 7.H 7. 0. 0.G 200.000 6000.000 1000.
1.37839351E+01 2.32922891E-02-8.36543230E-06 1.35064040E-09-8.08726926E-14
2.71779724E+04-4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05
-9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04
C7H7 Benzyl rad T08/90C 7H 7
0
0G 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

0.14043980E+02 0.23493873E-01-0.85375367E-05
0.18564203E+05-0.51665589E+02 0.48111540E+00
-0.76972721E-07 0.35423068E-10 0.23307027E+05
C7H7 Quadricy Ap. T05/04C 7.H 7. 0. 0.G
1.45613991E+01 2.25398262E-02-8.08474676E-06
5.71439268E+04-5.78471674E+01-1.70080734E+00
-1.54864793E-07 6.96237489E-11 6.29484088E+04
C7H7 Quadri Base T05/04C 7.H 7. 0. 0.G
1.37020207E+01 2.35155030E-02-8.48400888E-06
6.29321526E+04-5.31007268E+01-8.65667695E-01
-1.75783782E-07 7.63992292E-11 6.86151415E+04
C7H7 QuadriShould T05/04C 7.H 7. 0. 0.G
1.37942752E+01 2.34051131E-02-8.43790562E-06
6.38188219E+04-5.36181270E+01-9.44867622E-01
-1.77155804E-07 7.71416023E-11 6.95385117E+04
C7H7O C6H5CH2O T10/06C 7.H 7.O 1. 0.G
1.53622870E+01 2.44734564E-02-8.88520657E-06
7.83668460E+03-5.60472783E+01 1.39523472E+00
-1.03005070E-07 4.60514101E-11 1.28986478E+04
C7H8(L) Toluene P10/86C 7H 8
0
0L

0.13890841E-08-0.83614420E-13
0.38512832E-01 0.32861492E-04
0.23548820E+02 0.25317186E+05
250.000 6000.000 1000.
1.30450216E-09-7.80859341E-14
3.04385802E-02 8.67461662E-05
3.38049379E+01 6.42874387E+04
200.000 6000.000 1000.
1.37418106E-09-8.24731805E-14
2.02947038E-02 1.09980739E-04
3.14499535E+01 6.99194396E+04
200.000 6000.000 1000.
1.36605463E-09-8.19586557E-14
2.05614652E-02 1.10443183E-04
3.18007641E+01 7.08327779E+04
200.000 6000.000 1000.
1.44086796E-09-8.64632894E-14
3.46572164E-02 5.32061504E-05
2.24851068E+01 1.51432991E+04
178.150 500.000 500.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 2.93676022E+01-1.94722686E-01 9.74773096E-04

2
3

-1.91472689E-06 1.48097019E-09-4.16318442E+03-1.12019966E+02 1.46490894E+03

C7H8 Toluene
g 1/93C 7.H 8. 0. 0.G 200.000 6000.000 1000.
1.29393610E+01 2.66922277E-02-9.68422041E-06 1.57392386E-09-9.46671699E-14
-6.76971149E+02-4.67249759E+01 1.61200102E+00 2.11179855E-02 8.53239986E-05
-1.32568501E-07 5.59411406E-11 4.09654820E+03 2.02969771E+01 6.03402967E+03
C7H8 NorbornadieneT06/07C 7.H 8. 0. 0.G 200.000 6000.000 1000.
1.39557551E+01 2.61957668E-02-9.49917217E-06 1.54347770E-09-9.28256477E-14
1.83379518E+04-5.59016733E+01-1.65163534E+00 3.06538283E-02 8.76025878E-05
-1.51289216E-07 6.67874367E-11 2.41811790E+04 3.31255846E+01 2.55577298E+04
C7H8 Quadricyclen T05/04C 7.H 8. 0. 0.G 200.000 6000.000 1000.
1.35968758E+01 2.61807581E-02-9.41882302E-06 1.52264588E-09-9.12588456E-14
3.33651653E+04-5.49086727E+01-5.59833875E-01 1.42094434E-02 1.36122373E-04
-2.06102120E-07 8.81203349E-11 3.92576729E+04 2.92384866E+01 4.05592633E+04
C7H8 CYTRIENE
T 2/95C 7H 8
0
0G 200.000 6000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.13258062E+02 0.26861556E-01-0.97467868E-05 0.15841995E-08-0.95289125E-13

0.15183137E+05-0.49026873E+02 0.85938299E+00 0.28843433E-01 0.66954232E-04
-0.11395939E-06 0.49164081E-10 0.20057894E+05 0.22487468E+02 0.21985661E+05
C7H8 1,6-DIYNE
T 2/95C 7H 8
0
0G 298.150 5000.000 1000.

2
3
4
1

0.13001823D+02 0.25607076E-01-0.83584682E-05 0.13207200E-08-0.81972807E-13

0.41975255E+05-0.37320914E+02 0.99595662E+00 0.66544712E-01-0.62569423E-04
0.35335409E-07-0.88673880E-11 0.44836033E+05 0.22638639E+02 0.47603527E+05
C7H8O CRESOL
L 6/87C 7H 8O 1
0G 200.000 6000.000 1000.

2
3
4
1

0.15932987E+02 0.27011160E-01-0.99448722E-05
-0.23592065E+05-0.59732841E+02 0.42258267E+00
-0.81121959E-07 0.37665658E-10-0.18202621E+05
C7H8O C6H5CH2OH T10/06C 7.H 8.O 1. 0.G
1.51623145E+01 2.69370369E-02-9.80289631E-06
-1.88226234E+04-5.47426976E+01 2.85739935E+00
-1.33985586E-07 5.69938876E-11-1.37956049E+04
C7H9 C5H4(CH3)= T01/07C 7.H 9. 0. 0.G
1.39245796E+01 2.79286904E-02-9.99836767E-06
1.60513186E+04-4.93760786E+01 1.53651537E+00
-9.24563238E-08 4.09548354E-11 2.06538560E+04
C7H10 cyC5H9-CCH T12/06C 7.H 10. 0. 0.G
1.22833839E+01 3.22013289E-02-1.14592411E-05
1.34286021E+04-4.06082916E+01 2.86272866E+00
-1.24667333E-07 5.24739048E-11 1.75774436E+04
C7H10 55C5H4(CH3)2T12/06C 7.H 10. 0. 0.G
1.35513694E+01 3.03232185E-02-1.08196656E-05
2.88466050E+03-4.93145649E+01 2.65601414E+00
-1.04737215E-07 4.48648193E-11 7.26906805E+03
C7H10 25C5H4(CH3)2T12/06C 7.H 10. 0. 0.G
1.31018044E+01 3.08570426E-02-1.10422039E-05
2.18359797E+03-4.58951963E+01 4.03133755E+00
-1.25638841E-07 5.17669302E-11 6.37404908E+03
C7H10 24C5H4(CH3)2T12/06C 7.H 10. 0. 0.G
1.28453983E+01 3.11789498E-02-1.11789159E-05
9.29739005E+02-4.37888571E+01 5.40586769E+00
-1.34077901E-07 5.38890948E-11 4.84926718E+03
C7H10 23C5H4(CH3)2T12/06C 7.H 10. 0. 0.G
1.26019178E+01 3.14137950E-02-1.12681755E-05
7.19836540E+02-4.29613300E+01 5.21719650E+00
-1.57713936E-07 6.34732228E-11 4.81234593E+03
C7H10 NORBORNENE T11/01C 7.H 10. 0. 0.G
1.37091008E+01 3.18949114E-02-1.15779814E-05
3.20331766E+03-5.53471380E+01 3.10951688E-01
-2.06243618E-07 8.64793395E-11 9.20346303E+03

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

0.16296689E-08-0.98513298E-13
0.45551636E-01 0.32012513E-04
0.26032903E+02-0.15911701E+05
200.000 6000.000 1000.
1.59282076E-09-9.57107837E-14
2.38770620E-02 8.40508017E-05
1.73101737E+01-1.13776999E+04
200.000 6000.000 1000.
1.61057556E-09-9.62752638E-14
3.56731615E-02 4.76610141E-05
2.07163309E+01 2.29552346E+04
200.000 6000.000 1000.
1.83811276E-09-1.09541102E-13
2.38049350E-02 8.02798077E-05
1.60167792E+01 1.99766952E+04
200.000 6000.000 1000.
1.73886446E-09-1.03773179E-13
3.03350285E-02 6.15713663E-05
1.39904350E+01 9.76743548E+03
200.000 6000.000 1000.
1.77807183E-09-1.06255413E-13
1.97862956E-02 8.46427367E-05
9.49365332E+00 8.97939818E+03
200.000 6000.000 1000.
1.80235187E-09-1.07798743E-13
1.26772916E-02 9.66456326E-05
3.98517834E+00 7.63882899E+03
200.000 6000.000 1000.
1.81733827E-09-1.08721534E-13
7.49754185E-03 1.15982129E-04
5.62322352E+00 7.44408414E+03
200.000 6000.000 1000.
1.88233002E-09-1.13241586E-13
1.46977266E-02 1.40550719E-04
2.60640025E+01 1.08244503E+04

C7H10N2O2 BiCyclo A03/05C 7.H 10.N 2.O 2.G 200.000 6000.000 1000.
1.96060519E+01 3.73054041E-02-1.35239585E-05 2.19726296E-09-1.32143513E-13
-5.08633503E+04-7.95529585E+01 4.34875690E+00 2.92049811E-02 1.11748661E-04
-1.70563354E-07 7.07135716E-11-4.42923725E+04 1.11802583E+01-4.10141085E+04
C7H12 NORBORNANE T 2/95C 7H 12
0
0G 200.000 6000.000 1000.

1
2
3
4
1

0.12209671E+02 0.36813654E-01-0.13348120E-04 0.21681847E-08-0.13034960E-12

-0.13908324E+05-0.48119383E+02 0.29299287E+01-0.51738445E-02 0.19010706E-03
-0.25143626E-06 0.10128615E-09-0.83354164E+04 0.15423398E+02-0.64613020E+04
C7H12 Cy-heptene T11/06C 7.H 12. 0. 0.G 200.000 6000.000 1000.
1.38899362E+01 3.72244039E-02-1.35249550E-05 2.19988887E-09-1.32378631E-13
-8.85338254E+03-5.56568401E+01 2.57380844E+00 1.43453380E-02 1.36079279E-04
-1.91237136E-07 7.78956054E-11-3.21214056E+03 1.55611621E+01-9.46047332E+02
C7H13 Cyheptanyl T11/06C 7.H 13. 0. 0.G 200.000 6000.000 1000.
1.31617406E+01 3.99782375E-02-1.43822325E-05 2.32397677E-09-1.39209742E-13
1.65726734E+03-4.85663807E+01 5.08194959E+00 3.18392986E-03 1.58330877E-04
-2.08396268E-07 8.27420243E-11 6.66699015E+03 7.20436454E+00 9.34976565E+03
C7H13 1-Heptyl-4enT 8/03C 7.H 13. 0. 0.G 298.150 5000.000 1000.
1.96156993E+01 2.79893895E-02-8.63561102E-06 1.37238476E-09-8.74339134E-14
6.68057660E+03-7.22430700E+01-7.36601903E+00 1.18305132E-01-1.40059342E-04
9.69766801E-08-2.75226297E-11 1.38982991E+04 6.44453158E+01 1.59016466E+04
C7H13 1-hepten4-ylT 3/00C 7.H 13. 0. 0.G 298.150 5000.000 1000.
1.60018015E+01 3.54427457E-02-1.32165151E-05 2.31246011E-09-1.53963769E-13
7.55716567E+03-4.44583440E+01 3.79165044E+00 4.06710071E-02 4.73501574E-05
-9.16895795E-08 4.01452434E-11 1.24049636E+04 2.56340050E+01 1.55992356E+04
C7H14,1-heptene P 4/87C 7.H 14. 0. 0.G 200.000 6000.000 1000.
2.00329343E+01 3.01875580E-02-9.96912897E-06 1.59376458E-09-9.64314031E-14
-1.70512608E+04-7.66778730E+01 8.70539860E+00 2.80074488E-03 1.55206000E-04
-2.09014025E-07 8.40505778E-11-1.12661494E+04-4.46493550E+00-7.54824999E+03
C7H14 CY-HEPTANE T 2/95C 7H 14
0
0G 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

0.14662282E+02 0.41924851E-01-0.15223369E-04 0.24749860E-08-0.14888013E-12

-0.22745683E+05-0.60364838E+02 0.31165462E+01 0.12618947E-01 0.15692523E-03
-0.21682238E-06 0.87851529E-10-0.16705601E+05 0.13720905E+02-0.14216111E+05
C7H14O MIAK
T11/11C 7.H 14.O 1. 0.G 200.000 6000.000 1000.
1.57341445E+01 4.05838983E-02-1.46405854E-05 2.36367986E-09-1.41348054E-13
-4.51642447E+04-5.35442142E+01 8.18989189E+00 1.57448064E-02 1.13248410E-04
-1.55104107E-07 6.18207875E-11-4.08555919E+04-3.53704134E+00-3.69907547E+04
C7H14O2 Enanthic T07/09C 7.H 14.O 2. 0.G 200.000 6000.000 1000.
1.67240869E+01 4.31081158E-02-1.55091657E-05 2.50534957E-09-1.50023076E-13
-7.32103108E+04-5.84003493E+01 9.72265862E+00-1.09813847E-03 1.72531374E-04
-2.21101285E-07 8.66237546E-11-6.82390321E+04-7.00811129E+00-6.42607682E+04
C7H14O2 MeCaproateT08/09C 7.H 14.O 2. 0.G 200.000 6000.000 1000.
1.74970778E+01 4.34419251E-02-1.58592465E-05 2.58057193E-09-1.55157336E-13
-7.00083284E+04-6.25380053E+01 9.95476041E+00 3.44198183E-03 1.60070510E-04
-2.06995725E-07 8.10336441E-11-6.49529775E+04-8.84089214E+00-6.07885732E+04
C7H15 n-heptyl
P10/83C 7.H 15. 0. 0.G 200.000 6000.000 1000.
1.62821576E+01 4.05173319E-02-1.47864964E-05 2.41765375E-09-1.45777261E-13
-7.70462623E+03-5.42048086E+01 1.02804605E+01 7.01556769E-04 1.59552077E-04
-2.09594137E-07 8.33449128E-11-3.60308958E+03-1.03021411E+01 5.27992630E+02
C7H15 Neoheptyl-1T11/06C 7.H 15. 0. 0.G 200.000 6000.000 1000.
1.52666131E+01 4.00125119E-02-1.43004812E-05 2.29366844E-09-1.36513042E-13
-7.29946113E+03-5.03196729E+01 5.41277138E+00 4.18554886E-02 4.16692779E-05
-8.04010038E-08 3.45992652E-11-3.29718166E+03 6.80134444E+00 4.02573333E+02
C7H15 NEOPENTYL-2T09/06C 7.H 15. 0. 0.G 200.000 6000.000 1000.
1.54723688E+01 3.98401859E-02-1.42645004E-05 2.29168756E-09-1.36572491E-13
-8.04601795E+03-5.08362222E+01 6.14236886E+00 4.31168500E-02 3.15175070E-05
-6.58680014E-08 2.82944448E-11-4.26130046E+03 3.05760810E+00-3.51899390E+02
C7H15O 3,3-dimet T10/99C 7H 15O 1
0G 298.150 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

2.09858953E+01 3.85709050E-02-1.46086654E-05 2.59555359E-09-1.75052645E-13

-2.75558714E+04-9.67484012E+01 1.76386765E-01 7.26245771E-02 2.14651033E-07
-5.23551849E-08 2.64458952E-11-2.03008094E+04 1.71949368E+01-1.71093666E+04
C7H16(L) n-Heptan P10/75C 7H 16
0
0L 200.000 380.000 380.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 6.98058594E+01-6.30275879E-01 3.08862295E-03
-6.40121661E-06 5.09570496E-09-3.68238127E+04-2.61086466E+02-2.69829491E+04
C7H16,n-heptane P10/85C 7.H 16. 0. 0.G 200.000 6000.000 1000.
2.04565203E+01 3.48575357E-02-1.09226846E-05 1.67201776E-09-9.81024850E-14
-3.25556365E+04-8.04405017E+01 1.11532994E+01-9.49419773E-03 1.95572075E-04
-2.49753662E-07 9.84877715E-11-2.67688904E+04-1.59096837E+01-2.25846141E+04
C7H16 ISOHEPTANE P10/85C 7.H 16. 0. 0.G 200.000 6000.000 1000.
1.13546228E+01 5.10820304E-02-1.80753140E-05 2.28279573E-09-1.03734486E-13
-2.99353806E+04-3.10112766E+01 4.22047542E+00 3.93948706E-02 7.53934996E-05
-1.24221160E-07 5.17527152E-11-2.68592255E+04 1.24262933E+01-2.34048669E+04
C7H16 NEOHEPTAN T10/99C 7H 16
0
0G 298.150 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

1.89468643E+01 4.04407738E-02-1.51815251E-05 2.67111667E-09-1.78560754E-13

-3.48922658E+04-7.70247830E+01 1.55493237E+00 5.93804185E-02 3.04203450E-05
-8.22181963E-08 3.74203901E-11-2.84682415E+04 2.02705469E+01-2.52414153E+04
C7H15OH Normal T12/98C 7H 16O 1
0G 298.150 5000.000 1000.

2
3
4
1

1.92489075E+01 4.21234021E-02-1.57734301E-05 2.77888406E-09-1.86276082E-13

-5.06734146E+04-6.88916894E+01 3.19682451E+00 6.26125522E-02 7.79555247E-06
-4.69733504E-08 2.13096626E-11-4.45833633E+04 2.09286236E+01-4.08611933E+04
C7H15OH 3,3-dime T10/99C 7H 16O 1
0G 298.150 5000.000 1000.

2
3
4
1

2.15383565E+01 3.99202307E-02-1.50184640E-05
-5.39238700E+04-8.57361104E+01 1.09102491E+00
-5.62818094E-08 2.79018977E-11-4.67188295E+04
C8 linear singlet EG8/09C 8. 0. 0. 0.G
1.39892773E+01 8.24258701E-03-3.12207319E-06
1.70263611E+05-4.38515149E+01 3.26682054E+00
6.09723820E-08-2.02833487E-11 1.72815481E+05
C8 linear triplet EG8/09C 8. 0. 0. 0.G
1.40849426E+01 8.15422719E-03-3.08960889E-06
1.76851253E+05-4.78224358E+01 3.14179210E+00
6.51158748E-08-2.18045132E-11 1.79418841E+05
C8H linear
T11/07C 8.H 1. 0. 0.G
1.54383071E+01 9.24389936E-03-3.39124765E-06
1.42424404E+05-4.91897494E+01 1.00474547E+00
1.37957614E-07-4.81751083E-11 1.45107015E+05
C8H2 linear
T11/07C 8.H 2. 0. 0.G
1.63586996E+01 1.08592595E-02-3.91654796E-06
1.02366984E+05-5.56746562E+01-3.26701608E-01
1.56816538E-07-5.40488426E-11 1.05392079E+05
C8H5 HCC-CH=CH-C T 5/06C 8.H 5. 0. 0.G
1.70923625E+01 1.68784132E-02-6.06532460E-06
9.06391769E+04-5.58864227E+01 1.78643009E+00
6.36392464E-08-1.81285512E-11 9.42587907E+04
C8H5 C6H5-CC*
T12/06C 8.H 5. 0. 0.G
1.45430114E+01 2.02785496E-02-7.36298153E-06
7.20671458E+04-5.18466294E+01 1.77837769E+00
-8.03841588E-08 3.62690208E-11 7.66004229E+04
C8H6 C6H5CCH
T12/06C 8.H 6. 0. 0.G
1.63582907E+01 2.11974105E-02-7.65817215E-06
3.10375340E+04-6.22520227E+01-2.74707918E+00
2.37972496E-08-8.43279765E-13 3.61131008E+04
C8H6 Pentalene T10/11C 8.H 6. 0. 0.G

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

2.65913985E-09-1.78970510E-13
7.20016043E-02 3.94354014E-06
2.65734430E+01-4.32565046E+04
200.000 6000.000 1000.
5.21752007E-10-3.19830408E-14
4.98454175E-02-7.42017112E-05
9.06621258E+00 1.75460306E+05
200.000 6000.000 1000.
5.16436627E-10-3.16618571E-14
5.14027442E-02-7.82215622E-05
5.99769642E+00 1.82067561E+05
200.000 6000.000 1000.
5.55261097E-10-3.35697449E-14
8.10704290E-02-1.50045030E-04
1.82487241E+01 1.47934154E+05
200.000 6000.000 1000.
6.34107033E-10-3.80413156E-14
9.43328676E-02-1.72876384E-04
2.20322120E+01 1.08244503E+05
200.000 6000.000 1000.
9.78731597E-10-5.85568737E-14
7.32587223E-02-9.17302217E-05
1.99260126E+01 9.73543090E+04
200.000 6000.000 1000.
1.19771535E-09-7.20964829E-14
3.24193784E-02 3.85015803E-05
1.93639058E+01 7.87700143E+04
200.000 6000.000 1000.
1.24134505E-09-7.45327960E-14
7.78284438E-02-6.69709932E-05
3.54221257E+01 3.82082350E+04
200.000 6000.000 1000.

1.48427411E+01 2.25477791E-02-8.14867367E-06
3.79569346E+04-5.74754012E+01-7.64086880E-01
-1.05932407E-07 4.84875074E-11 4.33724909E+04
C8H6 BenzocybutenT08/06C 8.H 6. 0. 0.G
1.46814136E+01 2.27435710E-02-8.23048840E-06
4.22562172E+04-5.65249193E+01-4.49261004E-01
-9.90233463E-08 4.52489247E-11 4.75307311E+04
C8H6O BENZOFURAN T03/04C 8.H 6.O 1. 0.G
1.61267559E+01 2.42942790E-02-8.82919089E-06
-5.74867958E+03-6.40564836E+01-7.85221476E-01
-1.14831806E-07 5.19411145E-11 2.15748538E+02
C8H6O2 BENZODIOXINT02/04C 8.H 6.O 2. 0.G
1.83621284E+01 2.50459070E-02-9.11651752E-06
-1.71240005E+04-7.46170206E+01-7.84950560E-01
-9.12264124E-08 4.35398430E-11-1.07661879E+04
C8H6S Benzothyo T12/10C 8.H 6.S 1. 0.G
1.70116705E+01 2.34462529E-02-8.50940093E-06
1.20032922E+04-6.71302514E+01-1.21368497E+00
-8.07984995E-08 3.94089409E-11 1.79371630E+04
C8H7 n-styryl T12/07C 8.H 7. 0. 0.G
1.60668682E+01 2.35522834E-02-8.47352807E-06
3.98109546E+04-6.01469382E+01 2.78678850E-01
-9.66212597E-08 4.47818574E-11 4.52024803E+04
C8H7 i-styryl T12/07C 8.H 7. 0. 0.G
1.61678053E+01 2.34869894E-02-8.45465097E-06
3.67356818E+04-5.98456163E+01 5.95576002E-01
-8.55153149E-08 4.02634981E-11 4.19756314E+04
C8H7 C6H4CH=CH2 T12/07C 8.H 7. 0. 0.G
1.57334515E+01 2.38965492E-02-8.60829763E-06
4.08827573E+04-5.82476667E+01 1.17830774E+00
-1.10953244E-07 4.95222636E-11 4.61414992E+04
C8H7 1,3,5,7 Cy T12/05C 8.H 7. 0. 0.G
1.53779564E+01 2.47318361E-02-8.92754959E-06
5.33152495E+04-5.74966973E+01 2.21488874E-01
-8.02318367E-08 3.77772721E-11 5.84557111E+04
C8H7 2,3,5,7 Cy T12/05C 8.H 7. 0. 0.G
1.53803035E+01 2.47278680E-02-8.92569167E-06
5.33001169E+04-5.75095771E+01 2.13755706E-01
-8.00614630E-08 3.77180121E-11 5.84409621E+04
C8H7N Indole
T12/10C 8.H 7.N 1. 0.G
1.79667062E+01 2.56335693E-02-9.38382114E-06
1.01937381E+04-7.46934397E+01-1.09397131E+00
-1.18906081E-07 5.40629979E-11 1.68582493E+04
C8H8 Cubane
T12/10C 8.H 8. 0. 0.G
1.52560274E+01 2.77222831E-02-1.00558699E-05
6.53883756E+04-6.79076581E+01-1.09585818E+00
-2.53803647E-07 1.08032159E-10 7.23251019E+04
C8H8 Styrene
T12/10C 8.H 8. 0. 0.G
1.55820120E+01 2.66093018E-02-9.56144870E-06
1.03197319E+04-5.98622481E+01 1.12656107E+00
-1.29131757E-07 5.65307288E-11 1.57676346E+04
C8H8 1,3,5,7 Cy T11/05C 8.H 8. 0. 0.G
1.57297125E+01 2.74769657E-02-1.00024007E-05
2.81067880E+04-6.22759310E+01 9.03399163E-01
-1.04053923E-07 4.65363269E-11 3.35193074E+04
C8H8 2,3,5,7 Cy T11/05C 8.H 8. 0. 0.G
1.47429694E+01 2.79524303E-02-1.00805751E-05
3.95134760E+04-5.51820864E+01 1.14300712E+00
-1.06436139E-07 4.68685692E-11 4.46098755E+04
C8H8 Benzocybutan T08/06C 8.H 8. 0. 0.G

1.32148572E-09-7.93819250E-14
3.77083180E-02 5.09846183E-05
2.92151372E+01 4.50846907E+04
200.000 6000.000 1000.
1.33587753E-09-8.02909523E-14
3.77029460E-02 4.69708193E-05
2.75548196E+01 4.93132204E+04
200.000 6000.000 1000.
1.43722155E-09-8.65592465E-14
3.96432449E-02 5.69751746E-05
3.02655928E+01 2.04461838E+03
200.000 6000.000 1000.
1.48553005E-09-8.95329256E-14
5.20348763E-02 3.21241586E-05
3.00336443E+01-8.56334288E+03
200.000 6000.000 1000.
1.38388862E-09-8.32932534E-14
5.12470434E-02 2.46053181E-05
3.19289650E+01 1.99293928E+04
200.000 6000.000 1000.
1.36928204E-09-8.20829942E-14
4.12517677E-02 4.27417783E-05
2.70544015E+01 4.73269020E+04
200.000 6000.000 1000.
1.36664033E-09-8.19389188E-14
4.31715811E-02 3.39695049E-05
2.57011560E+01 4.42221774E+04
200.000 6000.000 1000.
1.39223384E-09-8.35065775E-14
3.40765502E-02 5.85065530E-05
2.36053284E+01 4.83284254E+04
200.000 6000.000 1000.
1.44631792E-09-8.68079069E-14
4.39671234E-02 3.08077052E-05
2.58575883E+01 6.06074152E+04
200.000 6000.000 1000.
1.44597179E-09-8.67852799E-14
4.40391086E-02 3.06322529E-05
2.58849562E+01 6.05923187E+04
200.000 6000.000 1000.
1.53483749E-09-9.27435295E-14
4.49933456E-02 5.66022573E-05
3.12282780E+01 1.88225163E+04
200.000 6000.000 1000.
1.63462747E-09-9.83476011E-14
1.02947352E-02 1.71031331E-04
3.00445776E+01 7.35164324E+04
200.000 6000.000 1000.
1.54378205E-09-9.24814823E-14
3.17044880E-02 7.38511452E-05
2.25936971E+01 1.79366548E+04
200.000 6000.000 1000.
1.62924494E-09-9.81446793E-14
3.87730958E-02 5.25764790E-05
2.11241480E+01 3.57928489E+04
200.000 6000.000 1000.
1.63196100E-09-9.78981320E-14
3.53130065E-02 5.72604432E-05
2.20131223E+01 4.68378976E+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

1.43681552E+01 2.84097401E-02-1.02759461E-05 1.66702616E-09-1.00149325E-13

1.66696068E+04-5.62031605E+01 1.15461247E+00 2.23955575E-02 1.00477877E-04
-1.56010027E-07 6.60508059E-11 2.21613720E+04 2.17313088E+01 2.41116265E+04
C8H9 C6H5CH2CH2* A11/04C 8.H 9. 0. 0.G 200.000 6000.000 1000.
1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14
2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05
-9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04
C8H9 DiMethylPh R T12/10C 8.H 9. 0. 0.G 200.000 6000.000 1000.
1.41702768E+01 3.01879760E-02-1.08699580E-05 1.75781168E-09-1.05362828E-13
2.48031639E+04-5.00024595E+01 4.86784780E+00 1.47313820E-02 1.00528223E-04
-1.43461760E-07 5.84750509E-11 2.92899731E+04 7.77536767E+00 3.20283456E+04
C8H10 C6H5C2H5
A11/04C 8.H 10. 0. 0.G 200.000 6000.000 1000.
1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13
-4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05
-1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03
C8H10 1,4-dimeth T01/07C 8.H 10. 0. 0.G 200.000 6000.000 1000.
1.44578336E+01 3.30377214E-02-1.19949332E-05 1.95030065E-09-1.17336908E-13
-5.40996093E+03-5.58419555E+01 1.26946426E+00 2.55982907E-02 1.00236463E-04
-1.54616298E-07 6.48456649E-11 2.36707443E+02 2.25319203E+01 2.36360868E+03
C8H12 3,6-Dimeth T01/07C 8.H 12. 0. 0.G 200.000 6000.000 1000.
1.48772445E+01 3.73682258E-02-1.34004226E-05 2.16080526E-09-1.29250663E-13
-1.58737595E+03-5.73508557E+01 3.35347902E+00 2.95907925E-02 8.59568791E-05
-1.33331714E-07 5.53071655E-11 3.49185215E+03 1.16563475E+01 6.32895601E+03
C8H14 BicyclooctanA 8/04C 8.H 14. 0. 0.G 200.000 6000.000 1000.
1.40064576E+01 4.47140230E-02-1.61213297E-05 2.60903788E-09-1.56460968E-13
-2.05566449E+04-5.89457140E+01 3.73260509E+00-3.32416293E-03 2.11532465E-04
-2.78026304E-07 1.11137125E-10-1.42481792E+04 1.19565514E+01-1.19111385E+04
C8H14 cis Penta T10/11C 8.H 14. 0. 0.G 200.000 6000.000 1000.
1.43686426E+01 4.43431381E-02-1.59766808E-05 2.58444992E-09-1.54937479E-13
-1.99049867E+04-5.92606277E+01 3.87114616E+00-2.16398496E-03 2.08732858E-04
-2.75848408E-07 1.10573001E-10-1.35944816E+04 1.25348306E+01-1.11852653E+04
C8H15 1-octenyl- T 3/00C 8H 15
0
0G 298.150 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

1.86031870E+01 4.07347321E-02-1.52146579E-05 2.66612666E-09-1.77710586E-13

3.77573497E+03-6.42994408E+01 3.96580128E+00 5.00731521E-02 4.58633610E-05
-9.55246040E-08 4.20968508E-11 9.47734142E+03 1.90962113E+01 1.31216392E+04
C8H16,1-octene
P 4/87C 8.H 16. 0. 0.G 200.000 6000.000 1000.
2.43378771E+01 3.22574569E-02-1.03389736E-05 1.65359772E-09-1.00909018E-13
-2.14383953E+04-9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04
-2.49087148E-07 1.00247926E-10-1.43267638E+04-8.51901783E+00-1.00535089E+04
C8H16 CyOctane
T12/10C 8.H 16. 0. 0.G 200.000 6000.000 1000.
1.43020721E+01 4.96508244E-02-1.78593228E-05 2.88551946E-09-1.72833358E-13
-2.26446946E+04-6.01919658E+01 5.69409590E+00-1.03902078E-03 2.02263161E-04
-2.60546827E-07 1.02434851E-10-1.67294072E+04 2.05729175E+00-1.37574404E+04
C8H16O2 cis-acid T 7/09C 8.H 16.O 2. 0.G 200.000 6000.000 1000.
2.02283612E+01 4.77124054E-02-1.72762052E-05 2.80114087E-09-1.68125415E-13
-7.72437028E+04-7.73264021E+01 9.33069816E+00 8.03449942E-03 1.82563071E-04
-2.43705650E-07 9.70749587E-11-7.09420978E+04-4.43158551E+00-6.66258866E+04
C8H17 n-octyl
P10/83C 8.H 17. 0. 0.G 200.000 6000.000 1000.
1.86450501E+01 4.61979656E-02-1.68984763E-05 2.76916444E-09-1.67267916E-13
-1.13918705E+04-6.50893485E+01 1.18083058E+01-8.50351988E-04 1.87698558E-04
-2.45691825E-07 9.75817486E-11-6.66453488E+03-1.47299161E+01-1.96283365E+03
C8H18(L) n-octane P10/84C 8.H 18. 0. 0.C 216.370 400.000 400.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.37687938E+01-8.58272117E-01 3.94831328E-03
-7.58573055E-06 5.41151011E-09-4.23546607E+04-3.54100158E+02-3.00991880E+04
C8H18,n-octane
P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 1000.
2.09430708E+01 4.41691018E-02-1.53261633E-05 2.30544803E-09-1.29765727E-13
-3.55755088E+04-8.10637726E+01 1.25245480E+01-1.01018826E-02 2.21992610E-04
-2.84863722E-07 1.12410138E-10-2.98434398E+04-1.97109989E+01-2.51067110E+04

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

C8H18(L) isooctan P10/82C 8.H 18. 0. 0.C 165.790 380.000 380.

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.75199280E+01 1.57483711E-02 7.35946809E-05
-6.10398277E-10 4.70619213E-13-3.77423257E+04-6.83211023E+01-3.11696059E+04
C8H18,isooctane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 1000.
1.76160941E+01 5.13323108E-02-1.65307266E-05 2.43232275E-09-1.35572757E-13
-3.63461118E+04-6.86446285E+01 8.15741071E-01 7.32647307E-02 1.78301503E-05
-6.93592790E-08 3.21630852E-11-3.04774255E+04 2.41511097E+01-2.69420567E+04
(CH3)3COOC(CH3) T 4/06C 8.H 18.O 2. 0.G 200.000 6000.000 1000.
3.38615266E+01 4.28687112E-02-1.96123490E-05 3.52520057E-09-2.21764258E-13
-5.87727721E+04-1.58845788E+02 1.93764640E+00 9.22208906E-02-3.42860047E-05
-9.46403900E-10 3.24876934E-13-4.56251902E+04 2.10150865E+01-4.12531827E+04
C8H20PB PB(C2H5)4 T 3/04C 8.H 20.PB 1. 0.G 200.000 6000.000 1000.
2.44253155E+01 5.09078905E-02-1.79998968E-05 2.87408342E-09-1.70711773E-13
1.56186130E+03-1.01161029E+02 6.60546263E+00 6.31142954E-02 6.45009397E-05
-1.35534500E-07 6.13504836E-11 8.07613982E+03-7.66773249E-01 1.31817750E+04
C9 linear biradi T03/09C 9. 0. 0. 0.G 200.000 6000.000 1000.
1.54084252E+01 9.71207573E-03-3.66424588E-06 6.10785941E-10-3.73745499E-14
1.82980460E+05-4.92743838E+01 3.10628240E+00 6.31968651E-02-1.05721053E-04
9.44171385E-08-3.29695670E-11 1.85693994E+05 1.02136857E+01 1.88666016E+05
C9H linear
T11/07C 9.H 1. 0. 0.G 200.000 6000.000 1000.
1.76322675E+01 1.00492413E-02-3.70215405E-06 6.07864783E-10-3.68217177E-14
1.51245182E+05-5.91873186E+01 1.22881187E+00 8.92842339E-02-1.61989444E-04
1.46937502E-07-5.09107055E-11 1.54385939E+05 1.79743161E+01 1.57555887E+05
C9H4 C(CCH)4
T08/02C 9.H 4. 0. 0.G 200.000 6000.000 1000.
1.64605249E+01 1.85278175E-02-6.71826859E-06 1.09151934E-09-6.56382337E-14
1.02991510E+05-6.20998849E+01-1.53821821E+00 7.49142471E-02-7.09672930E-05
2.98881245E-08-3.00090544E-12 1.07601282E+05 2.91040591E+01 1.09902520E+05
C9H7 INDENYL RAD T 9/96C 9H 7
0
0G 200.000 6000.000 1000.

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

1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14

2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05
-7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04
C9H7N QUINOLINE T 5/99C 9H 7N 1
0G 200.000 6000.000 1000.

2
3
4
1

1.85755750E+01 2.79425650E-02-1.02522932E-05 1.67898241E-09-1.01528223E-13

1.51294620E+04-7.75919222E+01-1.13617529E+00 4.84964316E-02 5.58565955E-05
-1.20326645E-07 5.49530942E-11 2.20184652E+04 3.18686011E+01 2.41168752E+04
C9H7N ISOQUINOLI T 5/99C 9H 7N 1
0G 200.000 6000.000 1000.

2
3
4
1

1.85146411E+01 2.79810705E-02-1.02625548E-05 1.68026025E-09-1.01589164E-13

1.56389099E+04-7.71926472E+01-8.22485356E-01 4.62854760E-02 6.07470671E-05
-1.24938487E-07 5.65402573E-11 2.24802772E+04 3.06200613E+01 2.46087863E+04
C9H8 INDENE
T 9/96C 9H 8
0
0G 200.000 6000.000 1000.

2
3
4
1

1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13

1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05
-1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04
C9H10
T 1/96C 9H 10
0
0G 298.150 5000.000 1000.

2
3
4
1

0.18890862E+02 0.31553549E-01-0.12056696E-04
0.43332577E+04-0.75568080E+02 0.58431766E+01
-0.17951022E-06 0.75443868E-10 0.10316404E+05
C9H11 C6H5CH2CH2C*T 8/07C 9.H 11. 0. 0.G
3.22917816E+01 9.38679639E-03 4.70642140E-07
1.14022100E+04-1.47014676E+02-3.52779490E+00
-3.12890873E-08 2.06776362E-11 2.35307011E+04
C9H12 C(CH=CH2)4 T08/02C 9.H 12. 0. 0.G
1.88286650E+01 3.55743637E-02-1.27780689E-05
2.14164881E+04-7.08074676E+01 3.71153693E+00

2
3
4
1
2
3
4
1
2
3

0.21436164E-08-0.14430356E-12
0.17489030E-01 0.12112118E-03
0.36919595E+01 0.13586850E+05
298.150 5000.000 1000.
1.36531166E-10-3.45787385E-14
8.12091461E-02-2.50477411E-05
4.66521874E+01 2.58150150E+04
200.000 6000.000 1000.
2.04613458E-09-1.21481701E-13
5.90790308E-02 1.07786196E-05

-5.99861274E-08 2.99665527E-11 2.64195117E+04

C9H12 1-3-5-TMB T 8/00C 9.H 12. 0. 0.G
1.67073078E+01 3.98877329E-02-1.54373742E-05
-1.09906566E+04-6.54478472E+01 3.70645582E+00
-1.42836230E-07 5.85223220E-11-4.96186950E+03
C9H12 1-2-4-TMB T 8/00C 9.H 12. 0. 0.G
1.71329238E+01 3.94083582E-02-1.52208685E-05
-1.07469624E+04-6.62588105E+01 5.36104527E+00
-1.37606888E-07 5.56796764E-11-5.06812567E+03
C9H12 propylben T 7/06C 9.H 12. 0. 0.G
2.85981282E+01 1.82802679E-02-3.56711950E-06
-1.22548785E+04-1.28744752E+02-4.50217145E+00
-7.61349010E-09 1.11745721E-11-1.29297573E+03
C9H17 1-nonenyl-4 T 3/00C 9H 17
0
0G

1.14903545E+01 3.01426783E+04
200.000 5000.000 1000.
2.77050130E-09-1.87953017E-13
3.04050008E-02 9.36818016E-05
1.31400088E+01-1.93235200E+03
200.000 5000.000 1000.
2.72757795E-09-1.84838202E-13
2.74614342E-02 9.27107834E-05
5.85157015E+00-1.67571150E+03
298.150 5000.000 1000.
7.25457940E-10-6.45252460E-14
9.00170873E-02-4.52464055E-05
4.89767159E+01 9.56159774E+02
298.150 5000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.10867922E+01 4.61782938E-02-1.72507130E-05 3.02355150E-09-2.01567606E-13

3.27938951E+01-7.58751351E+01 4.36832491E+00 5.77776115E-02 4.89429265E-05
-1.04595584E-07 4.61873643E-11 6.51405343E+03 1.91916207E+01 1.06320156E+04
C9H18 1-nonene
T 3/00C 9H 18
0
0G 298.150 5000.000 1000.

2
3
4
1

2.18154890E+01 4.80370115E-02-1.79392300E-05 3.14265715E-09-2.09387787E-13

-6.30911726E+04-8.29167013E+01 2.62429422E+00 7.18302704E-02 1.92494510E-05
-7.29310566E-08 3.39150762E-11-5.59992986E+04 2.40905648E+01-5.19822816E+04
C9H18O2 Nonanoic T 7/09C 9.H 18.O 2. 0.G 200.000 6000.000 1000.
2.23619102E+01 5.39675519E-02-1.95044996E-05 3.15611076E-09-1.89116384E-13
-8.08047541E+04-8.71865275E+01 1.09574829E+01 3.29728203E-03 2.21445612E-04
-2.92211473E-07 1.16303054E-10-7.38384336E+04-8.87950160E+00-6.89910049E+04
C9H18O6 TATP
A07/05C 9.H 18.O 6. 0.G 200.000 6000.000 1000.
3.51589772E+01 5.25727977E-02-1.89375944E-05 3.06266814E-09-1.83566557E-13
-6.29813917E+04-1.61393100E+02-1.19327224E+00 1.68949753E-01-1.71505444E-04
1.01467377E-07-2.60451321E-11-5.33905344E+04 2.32901330E+01-4.75640393E+04
N-C9H19
N-P10/83C 9H 19
0
0G 300.000 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.19195267E 02 0.55439249E-01-0.21436601E-04 0.37885144E-08-0.25002987E-12

-0.14373711E 05-0.66069458E 02 0.27452002E 01 0.76430142E-01 0.12624764E-04
-0.63882226E-07 0.28818781E-10-0.86689141E 04 0.24831818E 02-0.44537129E 04
C9H19 n-nonyl
P10/83C 9.H 19. 0. 0.G 200.000 6000.000 1000.
2.10145145E+01 5.18616211E-02-1.89952568E-05 3.11574043E-09-1.88328529E-13
-1.50809093E+04-7.60093216E+01 1.33309614E+01-2.35843645E-03 2.15714140E-04
-2.81626719E-07 1.11748345E-10-9.72551279E+03-1.91378729E+01-4.45365993E+03
C9H20(L)
B01/00C 9H 20
0
0L 298.150 423.430 423.43

2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 3.41721095E+01 2.58204426E-04-6.96987194E-07
6.20423745E-10 0.00000000E+00-4.33267971E+04-1.47402676E+02-3.31318382E+04
N-C9H20 NONANE
T 5/99C 9H 20
0
0G 200.000 6000.000 1000.

2
3
4
1

2.55877522E+01 4.60770651E-02-1.60860633E-05 2.58274408E-09-1.54734690E-13

-4.00748448E+04-1.04722466E+02 1.39840225E+01-1.17224978E-02 2.52316467E-04
-3.25680364E-07 1.29109135E-10-3.28258409E+04-2.38633750E+01-2.75309838E+04
C9H20O 1-Nonanol T12/10C 9.H 20.O 1. 0.G 298.150 5000.000 1000.
2.15051176E+01 5.68250604E-02-2.14321934E-05 3.79489609E-09-2.55553353E-13
-5.15694305E+04-7.67342591E+01 2.52430633E+00 8.68575262E-02-1.36274150E-06
-5.69335770E-08 2.93518133E-11-4.50340245E+04 2.71543313E+01-4.05315527E+04
C10 linear single EG8/09C 10. 0. 0. 0.G 200.000 6000.000 1000.
1.73240612E+01 1.08303206E-02-4.10373195E-06 6.85963833E-10-4.20557540E-14
1.68991455E+05-5.88951184E+01 3.73936044E+00 6.13318838E-02-8.66858463E-05
6.86839411E-08-2.23747811E-11 1.72319797E+05 8.65135288E+00 1.75520002E+05
C10 linear triple EG8/09C 10. 0. 0. 0.G 200.000 6000.000 1000.
1.74688451E+01 1.06944899E-02-4.05332490E-06 6.77655417E-10-4.15513750E-14

2
3
4
1
2
3
4
1
2
3
4
1
2

2.02849245E+05-5.85745377E+01 3.48550397E+00
7.56084959E-08-2.48799094E-11 2.06208641E+05
C10D8 Naphthale T01/10C 10.D 8. 0. 0.G
2.37840115E+01 2.73530459E-02-1.03680184E-05
3.30628508E+03-1.07165777E+02-5.69104980E+00
-8.03441375E-09 1.39043640E-11 1.19883022E+04
C10H linear
T11/07C 10.H 1. 0. 0.G
1.92577195E+01 1.13339379E-02-4.17792095E-06
1.67508253E+05-6.60561334E+01 1.12302433E+00
1.72295110E-07-6.02422725E-11 1.70906570E+05
C10H2 linear
T11/07C 10.H 2. 0. 0.G
2.01787996E+01 1.29490181E-02-4.70320293E-06
1.27450429E+05-7.25519527E+01-1.98080356E-01
1.90999806E-07-6.60616665E-11 1.31190452E+05
C10H4Cl4 2,3,6,7 T04/07C 10.H 4.CL 4. 0.G
2.78270081E+01 2.25286031E-02-8.34817441E-06
-5.41395215E+03-1.16003852E+02 1.50484640E+00
-6.82030204E-09 1.28938440E-11 2.11481269E+03
C10H6 Naphtyne
T 7/98C 10H 6
0
0G

6.40662120E-02-9.35341883E-05
1.06203131E+01 2.09406688E+05
200.000 6000.000 1000.
1.73355559E-09-1.06305353E-13
9.94857392E-02-5.72683504E-05
4.75115283E+01 1.41980706E+04
200.000 6000.000 1000.
6.86197110E-10-4.15740497E-14
1.01126714E-01-1.87244217E-04
1.88014779E+01 1.74393921E+05
200.000 6000.000 1000.
7.65049332E-10-4.60463930E-14
1.14321283E-01-2.09917725E-04
2.25338627E+01 1.34704270E+05
200.000 6000.000 1000.
1.37651044E-09-8.36423332E-14
8.89282436E-02-5.32063270E-05
2.13405342E+01 6.03859999E+03
200.000 6000.000 1000.

3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

1.87728941E+01 2.48768793E-02-9.09940935E-06 1.48730676E-09-8.98228135E-14

5.15727443E+04-7.68608875E+01-1.50617131E+00 6.03325879E-02 1.09063952E-05
-6.91994009E-08 3.54144371E-11 5.80261788E+04 3.24494940E+01 6.02350349E+04
C10H7 Naphtyl rad T 7/98C 10H 7
0
0G 200.000 6000.000 1000.

2
3
4
1

1.83535073E+01 2.77474314E-02-1.00885968E-05
3.89261241E+04-7.48978150E+01-1.89559772E+00
-9.14375172E-08 4.46422302E-11 4.55409775E+04
C10H7 C6H4*-CH=CCHT 5/06C 10.H 7. 0. 0.G
1.94396980E+01 2.60076253E-02-9.44467622E-06
6.71739526E+04-7.38565069E+01 3.17609638E-01
-4.74898376E-08 2.69012791E-11 7.30254613E+04
C6H5-CH=CHCH=CH* T04/06C 10.H 7. 0. 0.G
1.87722785E+01 2.68147298E-02-9.77387577E-06
7.41004379E+04-6.98900175E+01 3.37534999E+00
-1.05168524E-07 4.71486540E-11 7.96474067E+04
C6H4(C2H)CH=CH* T 8/98C 10H 7
0
0G

1.64229575E-09-9.89002001E-14
5.83077290E-02 2.79388931E-05
3.52453263E+01 4.76546183E+04
298.150 6000.000 1000.
1.53367197E-09-9.21378427E-14
6.44699051E-02-6.75477502E-06
2.80197850E+01 7.58448159E+04
200.000 6000.000 1000.
1.59055724E-09-9.56887918E-14
3.95365645E-02 5.24159566E-05
1.64267207E+01 8.26885625E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

2.00959894E+01 2.63995288E-02-9.54744190E-06
6.51277376E+04-8.23946362E+01-2.07613880E+00
-6.32032786E-08 3.52065658E-11 7.18269865E+04
C10H7I 1-Iodona T07/06C 10.H 7.I 1. 0.G
1.89060600E+01 3.27871081E-02-1.33178060E-05
1.91551449E+04-7.40257601E+01 4.93334468E+00
-1.12550445E-07 4.95583466E-11 2.46458951E+04
1-C10H7O* Radical T 7/98C 10H 7O 1
0G

1.54881511E-09-9.30556695E-14
7.07561989E-02-2.27951149E-06
3.55334903E+01 7.42244582E+04
298.150 5000.000 1000.
2.46736780E-09-1.71269203E-13
3.80082546E-02 6.07219596E-05
6.16017564E+00 2.81435707E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

2.10591364E+01 2.82563070E-02-1.03328686E-05
4.09143507E+03-8.84963398E+01-1.15176448E+00
-9.94285290E-08 4.79990043E-11 1.14058756E+04
C10H8 AZULENE
T 3/10C 10.H 8. 0. 0.G
1.79531833E+01 3.10446625E-02-1.13381979E-05
2.46391699E+04-7.51627934E+01-6.27409247E-01
-1.50930195E-07 6.63558566E-11 3.15747585E+04
C10H8 Naphthalene T 7/98C 10H 8
0
0G

1.68867034E-09-1.01974767E-13
6.11354512E-02 3.20151083E-05
3.25584836E+01 1.38887800E+04
200.000 6000.000 1000.
1.85117610E-09-1.11705781E-13
4.05368653E-02 8.40640003E-05
3.03043239E+01 3.36651949E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13

8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05
-1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04
C10H8O Naphtol T 7/98C 10.H 8.O 1. 0.G 200.000 6000.000 1000.

2
3
4
1

2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13

-1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05
-4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03
C10H9 2-hydro Rad T 7/98C 10H 9
0
0G 200.000 6000.000 1000.

2
3
4
1

1.96879334E+01 3.20520257E-02-1.16715110E-05
1.80099777E+04-8.29833882E+01-1.21356342E+00
-1.24860759E-07 5.75105005E-11 2.52575495E+04
C10H9 fenylbutadieT05/06C 10.H 9. 0. 0.G
1.97227364E+01 3.05121625E-02-1.10537483E-05
4.42281159E+04-7.53736816E+01 2.29508183E+00
-1.21133405E-07 5.46626377E-11 5.04522033E+04
C10H9 1-methyl
A03/05C 10.H 9. 0. 0.G
1.90083931E+01 3.18459404E-02-1.15126596E-05
2.23250010E+04-7.80332683E+01 4.07035729E-01
-1.25042167E-07 5.63176095E-11 2.89729160E+04
C10H9 1-methylen A03/05C 10.H 9. 0. 0.G
1.96314392E+01 3.20733859E-02-1.17484015E-05
3.10756124E+04-8.25158201E+01-1.20688639E+00
-1.23103519E-07 5.70934182E-11 3.82393435E+04
1-2-C10H10
T 7/98C 10H 10
0
0G

1.90182471E-09-1.14603906E-13
5.48913745E-02 5.55281159E-05
3.28077928E+01 2.76064663E+04
200.000 6000.000 1000.
1.79050874E-09-1.07387763E-13
4.52323197E-02 5.98076375E-05
2.21435730E+01 5.34617386E+04
200.000 6000.000 1000.
1.86706540E-09-1.12145139E-13
4.80530672E-02 6.13610491E-05
2.60120139E+01 3.15516849E+04
200.000 6000.000 1000.
1.91973968E-09-1.15848061E-13
5.57000852E-02 5.32772173E-05
3.26628275E+01 4.06095849E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

1.92211178E+01 3.51247274E-02-1.27719042E-05 2.07903232E-09-1.25191968E-13

4.39595221E+03-8.19390283E+01-1.92135165E-01 4.50394780E-02 8.64482370E-05
-1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 1.40900666E+04
C10H10 1,1'(C5H5)2A05/05C 10.H 10. 0. 0.G 200.000 6000.000 1000.
1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13
2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04
-2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04
C10H10 2,2'(C5H5)2A05/05C 10.H 10. 0. 0.G 200.000 6000.000 1000.
1.99458236E+01 3.42958364E-02-1.25867035E-05 2.05828616E-09-1.24255710E-13
2.51825371E+04-8.24439577E+01 1.61705400E+00 3.92928205E-02 9.65351318E-05
-1.66381633E-07 7.25256141E-11 3.22188755E+04 2.25929681E+01 3.50057641E+04
C10H10 1-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000.
1.87280048E+01 3.47483381E-02-1.25510575E-05 2.03419466E-09-1.22127557E-13
1.28512382E+04-7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05
-1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04
C10H10 2-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000.
1.86540860E+01 3.48863580E-02-1.26166897E-05 2.04645995E-09-1.22929258E-13
1.15449258E+04-7.76150716E+01 1.18875957E+00 4.18832401E-02 8.16146240E-05
-1.44935702E-07 6.30963635E-11 1.82030553E+04 2.21078212E+01 2.08834916E+04
C10H10 3-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 1000.
1.86534258E+01 3.48729778E-02-1.26087006E-05 2.04483255E-09-1.22817979E-13
1.14946902E+04-7.75807785E+01 1.10113789E+00 4.21733126E-02 8.14199002E-05
-1.45129384E-07 6.32747506E-11 1.81679841E+04 2.25601758E+01 2.08331700E+04
C10H13 C5H7-C5H6* T 5/06C 10.H 13. 0. 0.G 298.150 6000.000 1000.
3.21920693E+01 1.82081598E-02-1.48259788E-06-4.39112030E-11 7.42036282E-15
8.54553734E+03-1.51861504E+02-1.15725842E+01 1.22099168E-01-8.68153853E-05
2.77245013E-08-2.90134329E-12 2.24485985E+04 8.07004504E+01 2.37115693E+04
C10H14 C5H7-C5H7 T05/06C 10.H 14. 0. 0.G 200.000 6000.000 1000.
1.88607346E+01 4.50238645E-02-1.62735506E-05 2.63801964E-09-1.58380499E-13
2.75104099E+03-7.83842854E+01 5.02948987E+00 6.93646096E-03 2.04240365E-04
-2.79971106E-07 1.13855478E-10 9.97085870E+03 1.06885913E+01 1.30836333E+04
C10H15 JP10 RAD. S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 1000.
1.77659083E+01 4.93981255E-02-1.78151191E-05 2.88413387E-09-1.73012768E-13
2.12676000E+03-7.93158625E+01 4.06425019E+00-8.85014262E-03 2.70737895E-04
-3.58057275E-07 1.44165309E-10 1.01359022E+04 1.35328228E+01 1.27067240E+04
C10H15 RADICAL
S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 1000.
1.71750303E+01 5.00688372E-02-1.80894713E-05 2.93199618E-09-1.76025519E-13
1.10344712E+03-7.67084714E+01 4.09401552E+00-1.32979467E-02 2.82520168E-04

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

-3.69512358E-07 1.48106488E-10 9.11922658E+03 1.37914313E+01 1.15845509E+04

C10H15 c5h8*-c5 T12/10C 10.H 15. 0. 0.G 200.000 6000.000 1000.
1.95694871E+01 4.67835951E-02-1.68422641E-05 2.72302575E-09-1.63186221E-13
1.00601163E+04-8.06235442E+01 4.96763991E+00 1.47965790E-02 1.89542954E-04
-2.66763278E-07 1.09526763E-10 1.72939850E+04 1.14431304E+01 2.06318833E+04
C10H16 Adamantane T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000.
1.70167055E+01 5.30711741E-02-1.92105848E-05 3.11739712E-09-1.87302116E-13
-2.69156799E+04-8.12648384E+01 6.64418807E-01 1.15316668E-02 2.27563653E-04
-3.12957396E-07 1.27005047E-10-1.84714903E+04 2.34053218E+01-1.63088384E+04
C10H16 exo (JP-10)T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000.
1.81657042E+01 5.17747340E-02-1.86809409E-05 3.02499547E-09-1.81483745E-13
-2.00506251E+04-8.24466452E+01 2.85948209E+00 2.35106377E-03 2.51225636E-04
-3.40666545E-07 1.38333372E-10-1.17815129E+04 1.76905061E+01-9.21280989E+03
C10H16 endo
T10/10C 10.H 16. 0. 0.G 200.000 6000.000 1000.
1.86156697E+01 5.14366879E-02-1.85738818E-05 3.00925488E-09-1.80605388E-13
-1.86151524E+04-8.55638351E+01 1.72792263E+00 9.54500041E-03 2.37838259E-04
-3.29951533E-07 1.35147476E-10-1.00776945E+04 2.19331150E+01-7.62522386E+03
C10H18 Bicypentyl T 8/09C 10.H 18. 0. 0.G 200.000 6000.000 1000.
1.97984156E+01 5.53781964E-02-2.00955182E-05 3.26491599E-09-1.96288303E-13
-2.70115398E+04-8.48035641E+01 7.79910724E+00-2.08425057E-02 3.16305793E-04
-4.08027776E-07 1.62915103E-10-1.88347561E+04 2.42448407E+00-1.53707194E+04
C10H19 1-deceny T 3/00C 10H 19
0
0G 298.150 5000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.37590285E+01 5.13629059E-02-1.91904058E-05 3.36468639E-09-2.24370651E-13

-3.77181269E+03-8.85479830E+01 4.94076996E+00 6.39894278E-02 5.64163880E-05
-1.18883384E-07 5.24354590E-11 3.56097203E+03 1.85984224E+01 8.16644637E+03
C10H19 1-decenyl T 3/00C 10H 19
0
0G 298.150 5000.000 1000.

2
3
4
1

2.47482587E+01 5.14076858E-02-1.95828774E-05 3.47928330E-09-2.34079322E-13

-1.20167044E+04-9.35125879E+01-2.43834540E+01 2.82492767E-01-4.99496066E-04
4.71514086E-07-1.70502072E-10-1.41157149E+03 1.41304170E+02 3.12706341E+02
C10H20 1-Decene T 3/00C 10H 20
0
0G 298.150 5000.000 1000.

2
3
4
1

2.43784941E+01 5.33879655E-02-1.99613482E-05 3.50081948E-09-2.33453944E-13

-2.72997767E+04-9.49537106E+01 3.47605427E+00 7.65120954E-02 2.93696959E-05
-8.88008675E-08 4.03372569E-11-1.94418036E+04 2.22701279E+01-1.49016599E+04
C10H20 2-decene- T 3/00C 10H 20
0
0G 298.150 5000.000 1000.

2
3
4
1

2.38184351E+01 5.39053060E-02-2.01372708E-05 3.52862934E-09-2.35146707E-13

-2.85920995E+04-9.22267124E+01 3.74608499E+00 7.49426004E-02 2.93412818E-05
-8.58775012E-08 3.85491667E-11-2.09365775E+04 2.07575646E+01-1.63810014E+04
C10H20 3-decene- T 3/00C 10H 20
0
0G 298.150 5000.000 1000.

2
3
4
1

2.39013980E+01 5.38878964E-02-2.01285612E-05 3.52665091E-09-2.34996859E-13

-2.85617759E+04-9.25811186E+01 2.73154321E+00 7.88862849E-02 2.51641756E-05
-8.52509662E-08 3.92427894E-11-2.06898473E+04 2.57333929E+01-1.62968112E+04
C10H20O2 cis-acid T 7/09C 10.H 20.O 2. 0.G 200.000 6000.000 1000.
2.43930564E+01 6.01826195E-02-2.17409003E-05 3.51755289E-09-2.10770638E-13
-8.44161123E+04-1.00176079E+02 1.10285300E+01 8.14097577E-03 2.36101586E-04
-3.14707361E-07 1.25577827E-10-7.65797505E+04-1.01089783E+01-7.14064449E+04
C10H21,n-decyl
P10/83C 10.H 21. 0. 0.G 200.000 6000.000 1000.
2.33759939E+01 5.75362038E-02-2.10968020E-05 3.46309821E-09-2.09434030E-13
-1.87658614E+04-8.68825727E+01 1.48510661E+01-3.85330874E-03 2.43710502E-04
-3.17547576E-07 1.25908377E-10-1.27861722E+04-2.35344919E+01-6.94448621E+03
C10H21 2-decyl
T 3/00C 10H 21
0
0G 298.150 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

2.45312418E+01 5.55320406E-02-2.07239376E-05 3.63129156E-09-2.42045771E-13

-1.95025142E+04-9.36436619E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05
-1.51902528E-07 6.46180282E-11-1.20143727E+04 9.80863792E+00-6.98778401E+03
C10H21 3/4-decyl T 3/00C 10H 21
0
0G 298.150 5000.000 1000.

2
3
4
1

2.44433242E+01 5.56583435E-02-2.07686906E-05 3.63847992E-09-2.42490501E-13

-1.94765658E+04-9.31425601E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05
-1.51902528E-07 6.46180282E-11-1.20263999E+04 9.80863792E+00-6.99981117E+03
C10H22(L)
B01/00C 10H 22
0
0L 298.150 446.830 446.83

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 3.77595368E+01 5.43284903E-04-1.44050795E-06
1.25634293E-09 0.00000000E+00-4.74783720E+04-1.64025285E+02-3.62064632E+04
N-C10H22 DECANE T 5/99C 10H 22
0
0G 200.000 6000.000 1000.

2
3
4
1

2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13

-4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04
-3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01-3.00118419E+04
C10H22O 1-Decanol T12/10C 10.H 22.O 1. 0.G 298.150 5000.000 1000.
2.38069945E+01 6.25375000E-02-2.36267517E-05 4.18960126E-09-2.82448709E-13
-5.97087244E+04-8.72261375E+01 2.54044842E+00 9.74966280E-02-5.93444834E-06
-5.77359863E-08 3.02582535E-11-5.24459203E+04 2.88793659E+01-4.75073095E+04
C11 linear Single EG8/09C 11. 0. 0. 0.G 200.000 6000.000 1000.
1.87252961E+01 1.23291396E-02-4.66007265E-06 7.77713938E-10-4.76289198E-14
2.08429983E+05-6.50383883E+01 4.06491662E+00 6.56230883E-02-8.94845675E-05
6.89622187E-08-2.20412080E-11 2.12070809E+05 8.12045063E+00 2.15534791E+05
C11H linear
T11/07C 11.H 1. 0. 0.G 200.000 6000.000 1000.
2.14528759E+01 1.21382334E-02-4.48845641E-06 7.38741485E-10-4.48224972E-14
1.76328553E+05-7.60462962E+01 1.36746123E+00 1.09201636E-01-1.98845543E-04
1.80917454E-07-6.28444360E-11 1.80183206E+05 1.84543060E+01 1.84015655E+05
1-C10H7C*O Radic T 7/98C 11H 7O 1
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.27592940E+01 2.95236092E-02-1.08144575E-05 1.76929286E-09-1.06921871E-13

1.06007552E+04-9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05
-9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04
1-C10H7CHO
T 7/98C 11H 8O 1
0G 200.000 6000.000 1000.

2
3
4
1

2.42593357E+01 3.16036997E-02-1.18467358E-05 1.96728679E-09-1.20096869E-13

-7.83388781E+03-1.07718994E+02-3.75140208E-01 6.11007395E-02 4.92528177E-05
-1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03
1-C10H7-CH2*
T 7/98C 11H 9
0
0G 200.000 6000.000 1000.

2
3
4
1

2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13

2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05
-9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04
1-C10H7-CH3
T 7/98C 11H 10
0
0G 200.000 6000.000 1000.

2
3
4
1

2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13

3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05
-1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04
C11H22O2 cis-acid T 7/09C 11.H 22.O 2. 0.G 200.000 6000.000 1000.
2.67727282E+01 6.59158045E-02-2.38175225E-05 3.85739192E-09-2.31367545E-13
-8.80420210E+04-1.12283280E+02 1.23468495E+01 5.94755698E-03 2.66411984E-04
-3.52501588E-07 1.40292232E-10-7.93901624E+04-1.41239189E+01-7.37212415E+04
N-UNDECANE
T 5/99C 11H 24
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

3.41070654E+01 5.07865991E-02-1.73797396E-05 2.76048145E-09-1.64248726E-13

-4.88486250E+04-1.47546600E+02 1.67589055E+01-1.35771822E-02 3.08216871E-04
-4.00562662E-07 1.59274225E-10-3.89076869E+04-3.15628516E+01-3.25077966E+04
C11H24O 1-undeca T11/10C 11.H 24.O 1. 0.G 298.150 5000.000 1000.
2.83483225E+01 6.49591900E-02-2.40242971E-05 4.18478825E-09-2.78079701E-13
-6.49916636E+04-1.10733231E+02 2.32573613E+00 1.08965856E-01-1.10003509E-05
-5.95482286E-08 3.21188568E-11-5.58598588E+04 3.16508936E+01-5.05229532E+04
C11N Cyanoundecyl T11/07C 11.N 1. 0. 0.G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

2.19552035E+01 1.17600198E-02-4.36484250E-06
1.72807909E+05-7.41286382E+01 5.58922724E+00
1.85919095E-07-6.70509731E-11 1.75723948E+05
C12 linear singletT 8/09C 12. 0. 0. 0.G
2.07582392E+01 1.33209845E-02-5.04845835E-06
2.22294125E+05-7.44917729E+01 4.11713131E+00
8.11766777E-08-2.62435509E-11 2.26400288E+05
C12 linear TripletT 8/09C 12. 0. 0. 0.G
2.09468283E+01 1.31410541E-02-4.98096867E-06
2.28318550E+05-7.42485558E+01 3.77676176E+00
9.10352536E-08-2.98249057E-11 2.32458625E+05
O-C12D9
O-L12/84C 12D 9
0
0G

7.19810622E-10-4.37223031E-14
9.87215360E-02-1.93152416E-04
1.37450899E+00 1.80407504E+05
200.000 6000.000 1000.
8.43988026E-10-5.17485840E-14
7.44613365E-02-1.03688590E-04
8.41102898E+00 2.30169333E+05
200.000 6000.000 1000.
8.32784821E-10-5.10651127E-14
7.82630274E-02-1.13361504E-04
1.08023269E+01 2.36227494E+05
300.000 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.30123199E 02 0.28328255E-01-0.10366540E-04
0.33207789E 05-0.13520447E 03-0.73299396E 00
-0.59427020E-07 0.33702430E-10 0.42943094E 05
O-C12D9 Biphenyl T 1/10C 12.D 9. 0. 0.G
2.90782056E+01 3.03358844E-02-1.15655516E-05
3.35774001E+04-1.29481885E+02-5.22993331E+00
1.95114373E-08 4.64731487E-12 4.34186486E+04
C12D10 Biphenyl T12/09C 12.D 10. 0. 0.G
2.98176585E+01 3.24490116E-02-1.23507696E-05
3.26535939E+03-1.36506693E+02-5.89373392E+00
1.13987406E-08 8.42835415E-12 1.35977538E+04
C12H linear
T11/07C 12.H 1. 0. 0.G
2.30806117E+01 1.34206335E-02-4.96333240E-06
1.92591470E+05-8.29343931E+01 1.27723160E+00
2.06179835E-07-7.21455457E-11 1.96701199E+05
C12H2 linear
T11/07C 12.H 2. 0. 0.G
2.39896191E+01 1.50480758E-02-5.49346013E-06
1.52533908E+05-8.93766685E+01-1.43788613E-01
2.25496083E-07-7.81585665E-11 1.57001800E+05
C12H4Cl4O 2367
T 7/02C 12.H 4.O 1.CL 4.G
3.37203056E+01 2.59531836E-02-9.73623386E-06
-1.99774739E+04-1.46328547E+02 8.35008122E-01
-2.50611331E-08 2.27966335E-11-1.04387906E+04
C12H4Cl4O 2468
T 7/02C 12.H 4.O 1.CL 4.G
3.37653037E+01 2.59089918E-02-9.71934006E-06
-2.09499311E+04-1.46904227E+02 1.21277591E+00
-3.02796418E-08 2.47102816E-11-1.14514343E+04
C12H4Cl4O2 1368 T 6/06C 12.H 4.O 2.CL 4.G
3.55053985E+01 2.68390630E-02-1.00113651E-05
-3.54737800E+04-1.53759005E+02 1.29813987E+00
2.21455916E-09 1.22633571E-11-2.57960988E+04
C12H4Cl4O2 1379 T 6/06C 12.H 4.O 2.CL 4.G
3.55069442E+01 2.68393811E-02-1.00118671E-05
-3.54788626E+04-1.53818727E+02 1.29548075E+00
2.00768429E-09 1.23499211E-11-2.57984538E+04
C12H4O2Cl4 2378 T 8/03C 12.H 4.O 2.CL 4.G
3.55551539E+01 2.68113836E-02-1.00051732E-05
-3.09230657E+04-1.55001248E+02 8.42161972E-01
7.54873814E-09 1.04548677E-11-2.11713374E+04
C12H4Cl4O3 1368 T 7/02C 12.H 4.O 3.CL 4.G
3.65131711E+01 2.81939174E-02-1.05065989E-05
-5.03536098E+04-1.58210338E+02 1.91091018E+00
4.42202105E-08-4.87612341E-12-4.08260774E+04
C12H4CL5O2 2',4, T 6/06C 12.H 4.O 2.CL 5.G
3.90488533E+01 2.63532964E-02-9.83705879E-06
-2.71547701E+04-1.68020684E+02 2.17883527E+00
6.87135977E-09 1.23136174E-11-1.69292741E+04

0.16593338E-08-0.96527116E-13
0.89836895E-01-0.13731275E-04
0.30028793E 02 0.46486410E 05
200.000 6000.000 1000.
1.94001026E-09-1.19199100E-13
1.21119874E-01-9.03793429E-05
4.90844779E+01 4.64850003E+04
200.000 6000.000 1000.
2.06973935E-09-1.27092748E-13
1.24809073E-01-8.68838863E-05
4.98368352E+01 1.66468018E+04
200.000 6000.000 1000.
8.16922532E-10-4.95654519E-14
1.20980448E-01-2.23986699E-04
1.91995806E+01 2.00853688E+05
200.000 6000.000 1000.
8.96602897E-10-5.40893491E-14
1.34590515E-01-2.47397494E-04
2.34002099E+01 1.61164037E+05
200.000 6000.000 1000.
1.61792141E-09-9.88243946E-14
1.05239112E-01-5.23532685E-05
2.60267825E+01-6.01358348E+03
200.000 6000.000 1000.
1.61507981E-09-9.86493891E-14
1.03027906E-01-4.71999359E-05
2.40113931E+01-6.97575684E+03
200.000 6000.000 1000.
1.65787133E-09-1.01035932E-13
1.15771869E-01-7.76579930E-05
2.41502142E+01-2.09392977E+04
200.000 6000.000 1000.
1.65799366E-09-1.01044957E-13
1.15738400E-01-7.75000794E-05
2.41214720E+01-2.09429058E+04
200.000 6000.000 1000.
1.65726833E-09-1.01016088E-13
1.18543424E-01-8.34715750E-05
2.51859725E+01-1.63689742E+04
200.000 6000.000 1000.
1.73890011E-09-1.05936213E-13
1.26862273E-01-1.12283816E-04
2.00659755E+01-3.55246431E+04
200.000 6000.000 1000.
1.62981266E-09-9.93615690E-14
1.25031549E-01-8.92998192E-05
2.28710780E+01-1.14919580E+04

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

C12H4CL5O2 Radic T 6/06C 12.H 4.O 2.CL 5.G

3.86927487E+01 2.46951402E-02-9.19368398E-06
-3.03897231E+04-1.61484909E+02 3.06138139E+00
3.01580152E-08 2.92066254E-12-2.07870486E+04
C12H4CL6O2 tric T 6/06C 12.H 4.O 2.CL 6.G
4.14556431E+01 2.49088520E-02-9.27108761E-06
-4.03861398E+04-1.74310475E+02 3.28452396E+00
5.99058625E-08-7.31751084E-12-3.04392153E+04
C12H4CL6O2 BIFENYLT 7/02C 12.H 4.CL 6.O 2.G
4.05461312E+01 2.56337627E-02-9.51429616E-06
-5.44633251E+04-1.75242091E+02 1.01096879E+00
1.24220560E-07-3.27934340E-11-4.46448886E+04
C12H5OCl3O3
T 7/02C 12.H 5.O 3.CL 3.G
3.39369877E+01 3.03479314E-02-1.12471012E-05
-5.61302876E+04-1.47572708E+02 1.31429187E+00
1.75329916E-08 4.64182974E-12-4.68346313E+04
C12H5CL4O2 RAD
T 7/02C 12.H 5.O 2.CL 4.G
3.52447272E+01 2.79218605E-02-1.03851978E-05
-2.45877120E+04-1.44677645E+02 3.38993539E+00
6.65933244E-09 9.88939812E-12-1.56038201E+04
C12H5CL4O3 Rad
T 7/02C 12.H 5.O 3.CL 4.G
3.78627024E+01 2.95127522E-02-1.09455092E-05
-6.73987047E+04-1.64422619E+02 1.68663349E+00
3.28510707E-08 9.00638451E-13-5.74323575E+04
C12H5O3CL4 DOH2 T 7/02C 12.H 5.O 3.CL 4.G
3.77083528E+01 2.97513020E-02-1.10549800E-05
-5.41069240E+04-1.63825524E+02 2.53394872E+00
1.16842390E-08 8.59557448E-12-4.41665971E+04
C12H5CL5O2 PD
T 6/06C 12.H 5.O 2.CL 5.G
3.93301185E+01 2.59457621E-02-9.55020170E-06
-4.74285426E+04-1.68151046E+02 8.48844554E-01
6.10017313E-08-7.33609050E-12-3.74655584E+04
C12H6CL2O
T03/04C 12.H 6.CL 2.O 1.G
2.81578763E+01 3.03232866E-02-1.11703384E-05
-1.18306517E+04-1.22613443E+02-2.21247366E-01
-8.18593533E-08 4.29796179E-11-2.89667449E+03
C12H6CL2O2
T02/04C 12.H 6.CL 2.O 2.G
3.05265612E+01 3.09553854E-02-1.14148452E-05
-2.40176018E+04-1.33835136E+02-4.61821759E-01
-5.84410503E-08 3.48744532E-11-1.46011026E+04
C12H6CL4O2
T 7/02C 12.H 6.O 2.CL 4.G
3.56559433E+01 2.93270279E-02-1.07879184E-05
-3.94205538E+04-1.49929054E+02 2.02056763E+00
3.37523170E-08 2.63176879E-13-3.02692977E+04
1-C10H7-CC* Radi T 7/98C 12H 7
0
0G

200.000 6000.000 1000.

1.52063929E-09-9.26000752E-14
1.26333861E-01-1.06851676E-04
2.15390241E+01-1.51422032E+04
200.000 6000.000 1000.
1.53320420E-09-9.33551984E-14
1.41318786E-01-1.38658405E-04
1.99984853E+01-2.42888637E+04
200.000 6000.000 1000.
1.57080093E-09-9.55422998E-14
1.60030359E-01-1.94327598E-04
2.31584095E+01-3.87174903E+04
200.000 6000.000 1000.
1.85475240E-09-1.12714824E-13
1.16707532E-01-8.54167896E-05
2.20874195E+01-4.19733021E+04
200.000 6000.000 1000.
1.71610191E-09-1.04418334E-13
1.11904345E-01-7.74499372E-05
2.07711496E+01-1.02857486E+04
200.000 6000.000 1000.
1.80598949E-09-1.09795646E-13
1.30749832E-01-1.08062036E-04
2.21930259E+01-5.20074424E+04
200.000 6000.000 1000.
1.82623859E-09-1.11115340E-13
1.22701309E-01-8.73952730E-05
1.89081184E+01-3.87023938E+04
200.000 6000.000 1000.
1.56833926E-09-9.50503885E-14
1.44016817E-01-1.41332334E-04
2.74873182E+01-3.19429527E+04
200.000 6000.000 1000.
1.83469653E-09-1.11185273E-13
8.28615357E-02 5.27378281E-06
2.97876049E+01 6.25412682E+02
200.000 6000.000 1000.
1.87613213E-09-1.13750031E-13
9.62418938E-02-2.03839914E-05
3.07817718E+01-1.07402601E+04
200.000 6000.000 1000.
1.77037207E-09-1.07228492E-13
1.25248291E-01-1.05426156E-04
2.30604963E+01-2.49645788E+04
200.000 6000.000 1000.

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

2.28546479E+01 2.94181299E-02-1.07719402E-05
7.31301345E+04-9.62295750E+01-1.91438001E-01
-9.15358223E-08 4.48817973E-11 8.06649452E+04
C12H7 AcenaphtynylT01/08C 12.H 7. 0. 0.G
2.16586138E+01 3.04696316E-02-1.11497201E-05
5.28451416E+04-9.73300058E+01-2.23704309E+00
-1.20874263E-07 5.68318739E-11 6.08867652E+04
C12H8 Acenaphtyl T01/08C 12.H 8. 0. 0.G
2.15561639E+01 3.31444907E-02-1.20903392E-05
2.07186570E+04-9.76752478E+01-2.14921587E+00
-1.41293714E-07 6.47476866E-11 2.89379865E+04
C10H7-CCH
T 7/98C 12H 8
0
0G

1.76194604E-09-1.06462481E-13
6.57353329E-02 2.42664513E-05
2.89829391E+01 8.35842882E+04
200.000 6000.000 1000.
1.82316781E-09-1.10144488E-13
6.20074173E-02 4.69635631E-05
3.38045560E+01 6.31787081E+04
200.000 6000.000 1000.
1.97278991E-09-1.19007513E-13
5.89101361E-02 6.42492047E-05
3.36791245E+01 3.12345526E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13

3.49196941E+04-1.00594596E+02-2.59169367E+00
-5.26006488E-08 3.15924760E-11 4.27720678E+04
C12H8Cl2O2 6,6-( T 9/07C 12.H 8.CL 2.O 2.G
3.67109350E+01 2.80174051E-02-1.08621687E-05
-4.32671037E+04-1.61064920E+02-5.72668835E+00
7.90550768E-08-1.57801029E-11-3.18516043E+04
C12H8O
T 7/02C 12.H 8.O 1. 0.G
2.38928699E+01 3.42239370E-02-1.25916314E-05
-4.81449779E+03-1.07327684E+02-1.94754604E+00
-1.35401425E-07 6.29515620E-11 4.01745217E+03
C12H8O2
T 8/03C 12.H 8.O 2. 0.G
2.60370044E+01 3.50780491E-02-1.29210307E-05
-1.82365905E+04-1.17407370E+02-1.48214627E+00
-1.19145352E-07 5.69742514E-11-9.05611402E+03
1-C10H7-CH=CH*
T 7/98C 12H 9
0
0G

8.63306190E-02-1.76590976E-05
3.73574503E+01 4.55914299E+04
298.150 5000.000 1000.
1.96815436E-09-1.34722703E-13
1.55871413E-01-1.58004772E-04
5.60167945E+01-2.78782033E+04
200.000 6000.000 1000.
2.06592304E-09-1.25089220E-13
6.63215475E-02 5.55418713E-05
3.50605098E+01 6.63742782E+03
200.000 6000.000 1000.
2.12161308E-09-1.28529989E-13
7.51205359E-02 3.87198163E-05
3.29719044E+01-6.02561065E+03
200.000 6000.000 1000.

3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.44441957E+01 3.26961470E-02-1.18995546E-05 1.93488254E-09-1.16386321E-13

4.52471489E+04-1.05926333E+02-1.42935703E+00 7.39465043E-02 2.97653847E-05
-1.09318395E-07 5.40951470E-11 5.35782225E+04 3.42505526E+01 5.65112316E+04
1-C10H7-C*=CH2
T 7/98C 12H 9
0
0G 200.000 6000.000 1000.

2
3
4
1

2.45125261E+01 3.26372895E-02-1.18731749E-05
3.83327553E+04-1.05844161E+02-1.43370275E+00
-9.54787152E-08 4.85269141E-11 4.65789858E+04
C12H9,o-bipheny g 8/00C 12.H 9. 0. 0.G
2.25692222E+01 3.45619984E-02-1.27020877E-05
4.05907457E+04-9.57787051E+01 4.07668089E-01
-1.44404112E-07 6.48497982E-11 4.85351870E+04
C12H9CL
T 2/92C 12H 9CL 1
0G

1.93107796E-09-1.16216496E-13
7.71544298E-02 1.83225763E-05
3.40801712E+01 4.95769059E+04
200.000 6000.000 1000.
2.08111819E-09-1.25849407E-13
5.42794698E-02 7.12515775E-05
2.81980814E+01 5.14438013E+04
298.150 5000.000 1000.

2
3
4
1
2
3
4
1

0.25609923E+02 0.35292178E-01-0.13556100E-04 0.23746797E-08-0.15591758E-12

0.58630132E+04-0.11039461E+03-0.72831130E+01 0.11977430E+00-0.82814312E-04
0.15585591E-07 0.42704031E-11 0.15413066E+05 0.61459201E+02 0.17866357E+05
C12H9N CARBAZOLE T 5/99C 12H 9N 1
0G 200.000 6000.000 1000.

2
3
4
1

2.55905657E+01 3.50572236E-02-1.28150596E-05 2.09379140E-09-1.26416159E-13

1.21368335E+04-1.15714967E+02-2.39694034E+00 7.70529957E-02 3.99731799E-05
-1.26020660E-07 6.11915294E-11 2.12953973E+04 3.66013145E+01 2.41385241E+04
1-C10H7CH=CH2
T11/98C 12H 10
0
0G 200.000 6000.000 1000.

2
3
4
1

2.36421335E+01 3.60544766E-02-1.31138294E-05
1.46625473E+04-1.02784235E+02-1.19668570E+00
-1.21989834E-07 5.83744402E-11 2.29191651E+04
C12H10 biphenyl g 8/00C 12.H 10. 0. 0.G
2.28963620E+01 3.68453189E-02-1.35016357E-05
1.07395923E+04-1.00509573E+02 1.94600056E-01
-1.63903525E-07 7.29975666E-11 1.90021492E+04
C10H7-CH2CH2*
T 7/98C 12H 11
0
0G

2.13119639E-09-1.28115416E-13
7.06115758E-02 4.27863652E-05
3.30370914E+01 2.58653366E+04
200.000 6000.000 1000.
2.20802787E-09-1.33358137E-13
5.35259888E-02 8.55000841E-05
2.72148992E+01 2.19050792E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1

2.47911542E+01 3.71007852E-02-1.34341683E-05 2.17751785E-09-1.30703605E-13

2.36520512E+04-1.07491651E+02-1.76566815E+00 8.31852329E-02 1.56729046E-05
-9.56306134E-08 4.90427294E-11 3.20816383E+04 3.56277471E+01 3.52251666E+04
1-C10H7-CH*-CH3 T11/98C 12H 11
0
0G 200.000 6000.000 1000.

2
3
4
1

2.45873044E+01 3.73929821E-02-1.36001742E-05 2.21047875E-09-1.32883841E-13

1.49850894E+04-1.05426141E+02-1.14973681E+00 7.78725206E-02 2.87023997E-05
-1.08719393E-07 5.37519164E-11 2.33370112E+04 3.42336399E+01 2.65195183E+04
1-C10H7-C2H5
T 7/98C 12H 12
0
0G 200.000 6000.000 1000.

2
3
4
1

2.53697727E+01 4.04594180E-02-1.49784208E-05 2.46402471E-09-1.49382751E-13

-8.20299732E+02-1.14459910E+02 1.98405802E-02 6.20844325E-02 7.79624479E-05

-1.55438421E-07 6.85371120E-11 8.47514808E+03 2.80182938E+01 1.16544980E+04
1-C10H7CH2CH2OH T11/98C 12H 12O 1
0G 200.000 6000.000 1000.

3
4
1

2.58268752E+01 4.06457048E-02-1.47684231E-05 2.39996250E-09-1.44280394E-13

-1.85903264E+04-1.11344593E+02 1.48378862E-01 7.18508197E-02 5.76461168E-05
-1.42124444E-07 6.64389673E-11-9.83811550E+03 3.01527814E+01-6.34052999E+03
C12H23O2 1,12
T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 1000.
3.17282625E+01 6.57676191E-02-2.47588062E-05 4.36737771E-09-2.92802346E-13
-5.21805961E+04-1.23815892E+02 2.72033532E+00 1.26724515E-01-5.65612605E-05
-6.33058878E-09 9.83998571E-12-4.24023647E+04 3.24602457E+01-3.64663702E+04
C12H23O2 7,9
T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 1000.
3.08789431E+01 6.68262235E-02-2.48456449E-05 4.33699615E-09-2.88543169E-13
-5.73922228E+04-1.19862468E+02-2.12963756E+00 1.62421300E-01-1.41506204E-04
7.76995449E-08-1.99735443E-11-4.76979641E+04 5.12381001E+01-4.22198783E+04
C12H24O2 n-acid T 3/11C 12.H 24.O 2. 0.G 200.000 6000.000 1000.
2.84832016E+01 7.23710199E-02-2.61279490E-05 4.22933080E-09-2.53585544E-13
-9.14802235E+04-1.20598155E+02 1.43952423E+01 1.50034578E-03 2.96479708E-04
-3.86572144E-07 1.52898866E-10-8.24229343E+04-2.17360888E+01-7.61366815E+04
N-DODECANE
T 5/99C 12H 26
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

3.70187925E+01 5.54721488E-02-1.92079548E-05 3.08175574E-09-1.84800617E-13

-5.26984458E+04-1.61453501E+02 2.13264480E+01-3.86394002E-02 3.99476113E-04
-5.06681097E-07 2.00697878E-10-4.22475053E+04-4.85848300E+01-3.49836226E+04
C12H26O 1-dodeca T 6/06C 12.H 26.O 1. 0.G 298.150 5000.000 1000.
3.27700954E+01 6.80648957E-02-2.55409326E-05 4.50916052E-09-3.02762681E-13
-6.96221694E+04-1.33530414E+02 7.08893486E+00 8.60583175E-02 6.62158854E-05
-1.41733118E-07 6.14412236E-11-5.93115534E+04 1.33083575E+01-5.30390366E+04
C13H9 Phenalenyl T06/07C 13.H 9. 0. 0.G 200.000 6000.000 1000.
2.35179709E+01 3.67313078E-02-1.33789423E-05 2.18093517E-09-1.31476181E-13
2.03004536E+04-1.05863041E+02-2.43578513E+00 6.64744455E-02 6.43511201E-05
-1.47288149E-07 6.78181636E-11 2.92499630E+04 3.76466027E+01 3.17878023E+04
C13H9N ACRIDINE T 5/99C 13H 9N 1
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

2.58635113E+01 3.78898227E-02-1.39284598E-05 2.28395317E-09-1.38235768E-13

2.04600506E+04-1.17880104E+02-8.48162121E-01 6.17087256E-02 8.87124926E-05
-1.77383638E-07 7.97811734E-11 2.99816376E+04 3.14075642E+01 3.29424103E+04
C13H9N PHENANTHRI T 5/99C 13H 9N 1
0G 200.000 6000.000 1000.

2
3
4
1

2.65281408E+01 3.72382530E-02-1.36796636E-05 2.24215437E-09-1.35664146E-13

1.63827924E+04-1.21651719E+02-3.42969371E+00 8.74937697E-02 2.13315768E-05
-1.06800353E-07 5.35979203E-11 2.60563650E+04 4.04426399E+01 2.89253366E+04
C13H10 Fluorene T11/07C 13.H 10. 0. 0.G 200.000 6000.000 1000.
2.33961594E+01 3.76272122E-02-1.37117389E-05 2.24351896E-09-1.35502173E-13
9.60546553E+03-1.04754427E+02-1.08010254E+00 5.81364450E-02 8.71414836E-05
-1.72419903E-07 7.76417263E-11 1.83197800E+04 3.21625902E+01 2.10475422E+04
C13H10 Phenalene T06/07C 13.H 10. 0. 0.G 200.000 6000.000 1000.
2.30587880E+01 3.98725277E-02-1.45204967E-05 2.36649405E-09-1.42632620E-13
1.12405240E+04-1.03108891E+02-1.08611198E+00 5.82879410E-02 8.65824731E-05
-1.67474671E-07 7.43250497E-11 2.00434823E+04 3.27080726E+01 2.27794542E+04
C13H26O2 n-acide T 3/11C 13.H 26.O 2. 0.G 200.000 6000.000 1000.
2.95217105E+01 7.93940211E-02-2.87128665E-05 4.65163035E-09-2.79029514E-13
-9.55645274E+04-1.23010246E+02 1.67945146E+01-5.66175521E-03 3.28899538E-04
-4.19966860E-07 1.64510029E-10-8.63167672E+04-2.85020847E+01-7.94075899E+04
C13H26O2 Me-ester T 6/09C 13.H 26.O 2. 0.G 298.150 5000.000 1000.
3.03081525E+01 7.96191517E-02-3.11051295E-05 5.56126056E-09-3.73685618E-13
-9.05081000E+04-1.22080727E+02 5.61936131E+00 1.05866737E-01 3.73366256E-05
-1.19493586E-07 5.45578860E-11-8.14796222E+04 1.58696761E+01-7.49792832E+04
C13H28 TriDecane T 8/06C 13.H 28. 0. 0.G 298.150 5000.000 1000.
3.50551301E+01 6.98462297E-02-2.56347486E-05 4.43792889E-09-2.93093200E-13

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2

-5.52528723E+04-1.49656080E+02 3.45572089E+00
-1.17430924E-07 5.80777932E-11-4.34845746E+04
C14H6N6O12 HNS
A 8/05C 14.H 6.N 6.O 12.G
6.55884300E+01 4.18322255E-02-1.67060887E-05
1.45706534E+03-3.06012560E+02 7.35141779E+00
-1.32914128E-07 7.04138717E-11 1.99760393E+04
C14H9 1-Antryl R T11/07C 14.H 9. 0. 0.G
2.69082878E+01 3.75728611E-02-1.44953834E-05
4.49708450E+04-1.21947074E+02-1.08506622E+01
3.64058951E-08 0.00000000E+00 5.56232154E+04
C14H9 2-Antryl R T11/07C 14.H 9. 0. 0.G
2.69316227E+01 3.75575827E-02-1.44888044E-05
4.47574530E+04-1.22093046E+02-1.07690489E+01
3.62391704E-08 0.00000000E+00 5.54044101E+04
C14H9 1-Phenantr T11/07C 14.H 9. 0. 0.G
2.68512700E+01 3.76046187E-02-1.45073939E-05
4.23039016E+04-1.21558510E+02-1.08335817E+01
3.59515492E-08 0.00000000E+00 5.29647223E+04
C14H9 2-Phenantr T11/07C 14.H 9. 0. 0.G
2.69145232E+01 3.75108645E-02-1.44533451E-05
4.21680300E+04-1.21898181E+02-1.07240174E+01
3.56322071E-08 0.00000000E+00 5.28249541E+04
C14H9 3-Phenantr T11/07C 14.H 9. 0. 0.G
2.69145233E+01 3.75108644E-02-1.44533450E-05
4.20958670E+04-1.21922235E+02-1.07240174E+01
3.56322072E-08 0.00000000E+00 5.27527911E+04
C14H9 4-Phenantr T11/07C 14.H 9. 0. 0.G
2.68173412E+01 3.76935761E-02-1.45586251E-05
4.14405846E+04-1.21547559E+02-1.08929968E+01
3.57710437E-08 0.00000000E+00 5.21136455E+04
C14H9 9-Phenantr T11/07C 14.H 9. 0. 0.G
2.69114934E+01 3.74932135E-02-1.44433140E-05
4.20749749E+04-1.21842218E+02-1.08010161E+01
3.59040079E-08 0.00000000E+00 5.27398695E+04
C14H10 ANTHRACENE T 1/94C 14H 10
0
0G

1.11282579E-01 2.80831695E-05
2.63598264E+01-3.74646251E+04
200.000 6000.000 1000.
2.87246732E-09-1.79132012E-13
1.52247536E-01-3.69079521E-06
6.96545894E+00 2.86727660E+04
298.150 5000.000 1000.
2.57144039E-09-1.72189893E-13
1.42051068E-01-1.15372110E-04
7.34162603E+01 5.77544558E+04
298.150 5000.000 1000.
2.57013448E-09-1.72094747E-13
1.41755787E-01-1.14980002E-04
7.29989358E+01 5.75499939E+04
298.150 5000.000 1000.
2.57354650E-09-1.72325596E-13
1.41509842E-01-1.14430033E-04
7.35361824E+01 5.50844247E+04
298.150 5000.000 1000.
2.56259489E-09-1.71565277E-13
1.41102803E-01-1.13801552E-04
7.30061822E+01 5.49641530E+04
298.150 5000.000 1000.
2.56259489E-09-1.71565277E-13
1.41102803E-01-1.13801552E-04
7.29821279E+01 5.48919900E+04
298.150 5000.000 1000.
2.58486800E-09-1.73198001E-13
1.41537035E-01-1.14205532E-04
7.37137024E+01 5.42184687E+04
298.150 5000.000 1000.
2.56041721E-09-1.71398388E-13
1.41471389E-01-1.14378265E-04
7.34016121E+01 5.48679357E+04
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

0.26567127E+02 0.39790904E-01-0.14577610E-04 0.23850396E-08-0.14413090E-12

0.14850923E+05-0.12283160E+03-0.15665980E+01 0.69536302E-01 0.78609880E-04
-0.17056214E-06 0.78003880E-10 0.24656643E+05 0.33282196E+02 0.27674511E+05
C14H10 PHENANTHRE T 1/94C 14H 10
0
0G 200.000 6000.000 1000.

2
3
4
1

0.26602474E+02 0.39769744E-01-0.14572026E-04 0.23843296E-08-0.14409548E-12

0.12132838E+05-0.12266672E+03-0.33646717E+01 0.85073271E-01 0.37531110E-04
-0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05
C14H10O PhenantrolT11/07C 14.H 10.O 1. 0.G 298.150 5000.000 1000.
2.95530459E+01 4.04155118E-02-1.60091642E-05 2.91497737E-09-1.99585707E-13
-1.01792833E+04-1.36141567E+02 1.86060189E+01-3.63716443E-02 3.08794896E-04
-3.89835106E-07 1.55168865E-10-1.99286775E+03-5.40624758E+01 3.96896510E+03
C14H12 t-Stilbene A 8/05C 14.H 12. 0. 0.G 200.000 6000.000 1000.
2.76375532E+01 4.24921182E-02-1.55591594E-05 2.54398669E-09-1.53646182E-13
1.36607137E+04-1.22903898E+02-3.74515101E-01 7.65060608E-02 6.07336685E-05
-1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04
C14H14 Bibenzyl T 5/04C 14.H 14. 0. 0.G 200.000 6000.000 1000.
2.65979897E+01 4.68689340E-02-1.69056103E-05 2.73737090E-09-1.64235887E-13
3.18810786E+03-1.14827874E+02 1.30521842E+00 5.76220698E-02 1.22418244E-04
-2.18120750E-07 9.59096665E-11 1.26627763E+04 2.90742354E+01 1.63088384E+04
C14H28 1-tetra T 4/10C 14.H 28. 0. 0.G 298.150 5000.000 1000.
2.92612170E+01 8.36882496E-02-3.29144583E-05 6.01622692E-09-4.14730329E-13
-4.01285609E+04-1.13578196E+02-3.32369651E+00 1.70787378E-01-1.23665183E-04
5.31280659E-08-1.12900593E-11-3.04458638E+04 5.68015319E+01-2.48387746E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

C14H28O2 MyristcacT 5/11C 14.H 28.O 2. 0.G 200.000 6000.000 1000.

3.26559597E+01 8.47272883E-02-3.05709950E-05 4.94656163E-09-2.96508036E-13
-9.86094391E+04-1.42267204E+02 1.60516759E+01 2.79601992E-03 3.44722151E-04
-4.50434902E-07 1.78327362E-10-8.80166445E+04-2.61463263E+01-8.08669182E+04
C14H28O2 Ethyl D T 7/09C 14.H 28.O 2. 0.G 298.150 5000.000 1000.
3.24284480E+01 8.55319704E-02-3.33481266E-05 5.94879353E-09-3.98815146E-13
-9.57757641E+04-1.31959238E+02 5.56075248E-01 1.48709368E-01-4.30450949E-05
-4.37222317E-08 2.75281828E-11-8.54274106E+04 3.93496886E+01-7.91056599E+04
C14H30 Tetradecan T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 1000.
4.04003173E+01 7.08444774E-02-2.77400669E-05 5.12326120E-09-3.57048031E-13
-5.96395764E+04-1.76386929E+02 2.15069837E+01-2.14808301E-02 4.07300016E-04
-5.30537029E-07 2.11481800E-10-4.80496471E+04-4.54774200E+01-3.99422215E+04
C15H30 1-penta T 5/10C 15.H 30. 0. 0.G 298.150 5000.000 1000.
3.12531598E+01 8.94558726E-02-3.47072393E-05 6.28152455E-09-4.30126973E-13
-4.36288753E+04-1.22313396E+02 3.61610658E+00 1.30413966E-01 4.19701765E-07
-8.22388395E-08 3.96422554E-11-3.40642348E+04 2.95637323E+01-2.73296971E+04
C15H30O2 n-acid T 3/11C 15.H 30.O 2. 0.G 200.000 6000.000 1000.
3.38322569E+01 9.15379558E-02-3.30674176E-05 5.35374175E-09-3.21023949E-13
-1.02921028E+05-1.45424049E+02 1.81514952E+01-1.71337621E-03 3.70732020E-04
-4.77563231E-07 1.87728605E-10-9.20950952E+04-3.17936543E+01-8.43391132E+04
C15H30O2 memyrist T 2/08C 15.H 30.O 2. 0.G 298.150 5000.000 1000.
3.54129227E+01 9.07344703E-02-3.53828539E-05 6.31259441E-09-4.23208092E-13
-9.78227369E+04-1.47847377E+02 7.84840405E+00 1.10120534E-01 7.35332006E-05
-1.69449066E-07 7.44657989E-11-8.72939878E+04 8.49935427E+00-7.97095199E+04
C15H32 n-PentaDe T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 1000.
4.22048667E+01 7.67209788E-02-2.95720517E-05 5.39289272E-09-3.72487743E-13
-6.32651036E+04-1.83862573E+02 2.30078383E+01-2.50591511E-02 4.48515847E-04
-5.90443253E-07 2.38352918E-10-5.13266878E+04-4.95873206E+01-4.26723884E+04
C16H9 1-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000.
3.00967288E+01 4.04689492E-02-1.56794422E-05 2.78941318E-09-1.87152786E-13
4.30760559E+04-1.40664006E+02-1.23929675E+01 1.57335952E-01-1.27644198E-04
4.00227668E-08 0.00000000E+00 5.51080673E+04 7.93826204E+01 5.73575593E+04
C16H9 2-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000.
3.01698897E+01 4.04050364E-02-1.56613715E-05 2.78717494E-09-1.87053383E-13
4.26863393E+04-1.41038735E+02-1.23297305E+01 1.57365218E-01-1.27786480E-04
4.00964250E-08 0.00000000E+00 5.47161817E+04 7.90370632E+01 5.69847171E+04
C16H9 4-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 1000.
3.01537749E+01 4.03944458E-02-1.56450085E-05 2.78253849E-09-1.86652089E-13
4.33354330E+04-1.40940821E+02-1.24212985E+01 1.57659919E-01-1.28231798E-04
4.03266930E-08 0.00000000E+00 5.53833305E+04 7.95073498E+01 5.76341841E+04
C16H10 PYRENE
T10/96C 16H 10
0
0G 200.000 6000.000 1000.

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

0.29910014E+02 0.42668069E-01-0.15733834E-04 0.25851725E-08-0.15667980E-12

0.12786491E+05-0.14186953E+03-0.40420321E+01 0.91549657E-01 0.51443344E-04
-0.15276576E-06 0.73087530E-10 0.24094241E+05 0.43665312E+02 0.27145316E+05
C16H29O2 paloleR T 9/08C 16.H 29.O 2. 0.G 200.000 6000.000 1000.
3.66629085E+01 9.10158515E-02-3.33150491E-05 5.43843037E-09-3.27886310E-13
-6.17036225E+04-1.60811191E+02 1.83870154E+01-1.17956807E-03 3.83142596E-04
-4.96731319E-07 1.95855530E-10-4.98434808E+04-3.22551352E+01-4.19179483E+04
C16H30O2 acid
T 3/11C 16.H 30.O 2. 0.G 200.000 6000.000 1000.
3.64144956E+01 9.21016214E-02-3.32391174E-05 5.37984870E-09-3.22564798E-13
-8.99864535E+04-1.60518267E+02 1.76604126E+01 7.17024973E-03 3.64782488E-04
-4.79090032E-07 1.89811165E-10-7.83498290E+04-3.10925546E+01-7.04000115E+04
C16H31O2 palmita T 7/08C 16.H 31.O 2. 0.G 200.000 6000.000 1000.
3.65257026E+01 9.65119167E-02-3.52961909E-05 5.75884438E-09-3.47087232E-13
-7.73378659E+04-1.61211214E+02 2.06532067E+01-1.71726209E-02 4.34603807E-04
-5.49704527E-07 2.14773320E-10-6.54146724E+04-4.14590025E+01-5.71654132E+04
C16H32O2 PalmitiacT 4/11C 16.H 32.O 2. 0.G 200.000 6000.000 1000.
3.63090539E+01 9.85114265E-02-3.55618002E-05 5.75692013E-09-3.45223395E-13
-1.05702587E+05-1.61811457E+02 1.86704806E+01-2.98830794E-03 4.07493996E-04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3

-5.24731046E-07 2.06225254E-10-9.36915155E+04-3.48099703E+01-8.55971549E+04
C16H320O2 etMyristT 2/08C 16.H 32.O 2. 0.G 298.150 5000.000 1000.
3.72942608E+01 9.70995995E-02-3.79094465E-05 6.77144496E-09-4.54503822E-13
-1.03011673E+05-1.56422692E+02 3.35392837E+00 1.47345798E-01 9.64733333E-06
-1.12672184E-07 5.49838292E-11-9.12734593E+04 2.98610525E+01-8.38358965E+04
C16H33 Hexadecyl S05/01C 16.H 33. 0. 0.G 298.150 5000.000 1000.
3.98439293E+01 8.75342823E-02-3.29289436E-05 5.80687633E-09-3.88795213E-13
-4.21912004E+04-1.63931267E+02 6.75173475E+00 1.22107685E-01 4.28435207E-05
-1.27980217E-07 5.58389417E-11-2.94419695E+04 2.27406424E+01-2.18496676E+04
C16H34 Hexadecan S 5/01C 16.H 34. 0. 0.G 298.150 5000.000 1000.
3.93197519E+01 9.11470601E-02-3.39721140E-05 5.94437262E-09-3.95796331E-13
-6.51665791E+04-1.66160224E+02-2.28147400E+00 1.85127971E-01-9.91782207E-05
1.43398377E-08 3.73230542E-12-5.17449265E+04 5.60024917E+01-4.50429238E+04
C17H31O2 PalmitoleT 7/08C 17.H 31.O 2. 0.G 200.000 6000.000 1000.
4.05283789E+01 9.42778840E-02-3.42669905E-05 5.56849552E-09-3.34719360E-13
-6.68106030E+04-1.80351369E+02 1.70418995E+01 2.56960319E-02 3.37808175E-04
-4.57062458E-07 1.82289400E-10-5.39253382E+04-2.70139587E+01-4.55348541E+04
C17H32O2 margaroleT02/08C 17.H 32.O 2. 0.G 298.150 5000.000 1000.
3.75805890E+01 1.00605272E-01-3.94394569E-05 7.05461896E-09-4.73537173E-13
-9.21425824E+04-1.49780566E+02-1.39938794E+00 1.88691619E-01-8.67184660E-05
-1.39439683E-08 1.85442565E-11-8.00000211E+04 5.71564702E+01-7.28154515E+04
C17H32O2 mepalmOleT02/08C 17.H 32.O 2. 0.G 298.150 5000.000 1000.
3.63789918E+01 1.01939051E-01-4.04827267E-05 7.35698861E-09-5.01182895E-13
-8.82409829E+04-1.44283936E+02 2.46716723E+00 1.60528775E-01-2.39375726E-05
-7.37578523E-08 3.93212016E-11-7.68248385E+04 4.03846948E+01-6.92929349E+04
C17H33O2 C16-Rad T10/07C 17.H 33.O 2. 0.G 298.150 5000.000 1000.
8.89754785E+01 1.99146289E-02-1.92927600E-06-2.92274651E-10 5.04374691E-14
-9.86842134E+04-4.31370643E+02 2.25634188E-01 1.97014333E-01-1.19743842E-04
3.73744540E-08-8.02488706E-12-6.70143162E+04 5.29623968E+01-5.91782318E+04
C17H34O2 n-Marga T 7/11C 17.H 34.O 2. 0.G 200.000 6000.000 1000.
3.82253845E+01 1.03887744E-01-3.74751814E-05 6.06330766E-09-3.63446789E-13
-1.09092496E+05-1.71545945E+02 1.96963228E+01-2.15163705E-03 4.26909358E-04
-5.50956201E-07 2.16839965E-10-9.65243950E+04-3.83322930E+01-8.79622732E+04
C17H34O2 mepalmitaT02/08C 17.H 34.O 2. 0.G 298.150 5000.000 1000.
3.95504074E+01 1.02918476E-01-4.01504298E-05 7.16632196E-09-4.80644596E-13
-1.04728649E+05-1.67932315E+02 7.63132645E+00 1.30275765E-01 7.16555687E-05
-1.82022141E-07 8.13062061E-11-9.28171335E+04 1.17941061E+01-8.44397565E+04
C17H36 HeptaDecan T 2/10C 17.H 36. 0. 0.G 200.000 5000.000 1000.
5.01828031E+01 8.31259564E-02-3.24660931E-05 5.99527180E-09-4.17934242E-13
-7.15905819E+04-2.23901242E+02 2.54987939E+01-2.32046204E-02 4.89080601E-04
-6.41262895E-07 2.56308125E-10-5.71208523E+04-5.62617092E+01-4.73750107E+04
C18H12 Naphtace T11/05C 18.H 12. 0. 0.G 200.000 6000.000 1000.
3.24190282E+01 5.05658143E-02-1.84487254E-05 3.01063969E-09-1.81628673E-13
2.05101109E+04-1.55320713E+02-2.65829505E+00 8.98661247E-02 8.79640389E-05
-1.98986748E-07 9.11800076E-11 3.26933772E+04 3.89702131E+01 3.63220442E+04
C18H12 Triphenyle T11/05C 18.H 12. 0. 0.G 200.000 6000.000 1000.
3.23692778E+01 5.05001645E-02-1.84004568E-05 3.00025561E-09-1.80901476E-13
1.76447014E+04-1.54285580E+02-1.97977711E+00 8.49435086E-02 9.96440464E-05
-2.10795604E-07 9.54761656E-11 2.97414679E+04 3.68747093E+01 3.34355242E+04
C18H15N TriphaminT 8/09C 18.H 15.N 1. 0.G 200.000 6000.000 1000.
3.49653823E+01 5.72683973E-02-2.10215351E-05 3.44006060E-09-2.07820037E-13
2.23209221E+04-1.62045407E+02 1.32643662E+00 8.25037269E-02 1.21823879E-04
-2.36402080E-07 1.05192523E-10 3.46075316E+04 2.72634555E+01 3.93288360E+04
C18H29O2 LinolenatT 9/08C 18.H 29.O 2. 0.G 200.000 6000.000 1000.
4.07061418E+01 9.45824823E-02-3.44341897E-05 5.60407385E-09-3.37249951E-13
-3.74249165E+04-1.80056976E+02 1.72871613E+01 1.85703669E-02 3.63455319E-04
-4.87744342E-07 1.94552753E-10-2.42706113E+04-2.54900578E+01-1.59519683E+04
C18H30O2 LinolenicT 5/11C 18.H 30.O 2. 0.G 200.000 6000.000 1000.
3.92782569E+01 9.49114108E-02-3.43446062E-05 5.56791591E-09-3.34202059E-13
-6.52519072E+04-1.71298586E+02 1.69655124E+01 2.08757793E-02 3.51359118E-04

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

-4.73225939E-07 1.89104304E-10-5.26784927E+04-2.37455135E+01-4.44340316E+04
C18H31O2 LinoleateT 9/08C 18.H 31.O 2. 0.G 200.000 6000.000 1000.
4.10486281E+01 9.65880933E-02-3.50819990E-05 5.70147228E-09-3.42799260E-13
-5.28046913E+04-1.81027716E+02 1.90743049E+01 5.69753463E-03 4.04157774E-04
-5.32630982E-07 2.11614764E-10-3.96067455E+04-3.15090367E+01-3.10484683E+04
C18H32O2 Linoleic T 5/11C 18.H 32.O 2. 0.G 200.000 6000.000 1000.
4.00519342E+01 9.90470735E-02-3.56487140E-05 5.76144470E-09-3.45148950E-13
-8.09119231E+04-1.78652534E+02 1.70963325E+01 2.13238751E-02 3.67127289E-04
-4.94202662E-07 1.97521755E-10-6.79357439E+04-2.65576820E+01-5.95305316E+04
C18H33O2 Oleatoxy T 7/08C 18.H 33.O 2. 0.G 200.000 6000.000 1000.
4.09567856E+01 1.02057550E-01-3.70567256E-05 6.02118523E-09-3.61971995E-13
-6.88592154E+04-1.81686869E+02 2.11233483E+01-9.03456675E-03 4.53235782E-04
-5.83634839E-07 2.29927099E-10-5.55543636E+04-3.97567336E+01-4.66985066E+04
C18H34 1-Octadecy T 4/07C 18.H 34. 0. 0.G 298.150 5000.000 1000.
4.03321248E+01 9.76080022E-02-3.71378856E-05 6.61756023E-09-4.47587149E-13
-3.50131787E+04-1.65922452E+02-1.16460418E+01 2.73970094E-01-2.97993734E-04
2.01808694E-07-5.91667970E-11-2.13180497E+04 9.68119267E+01-1.48750846E+04
C18H34O2 Oleic ac T 5/11C 18.H 34.O 2. 0.G 200.000 6000.000 1000.
4.05506462E+01 1.03940774E-01-3.74055582E-05 6.04484186E-09-3.62101783E-13
-9.70893098E+04-1.80889551E+02 2.04309344E+01-1.03558627E-03 4.36981634E-04
-5.68621597E-07 2.25013217E-10-8.40189361E+04-3.89130916E+01-7.51302482E+04
C18H34O2 EtPalmOleT03/08C 18.H 34.O 2. 0.G 298.150 5000.000 1000.
3.98724680E+01 1.05420556E-01-4.11171993E-05 7.33852806E-09-4.92283788E-13
-9.38468540E+04-1.62344308E+02-9.74719648E-01 1.93092806E-01-7.34288196E-05
-3.61881021E-08 2.83591554E-11-8.09538815E+04 5.54851406E+01-7.33689899E+04
C18H35O2 Stearyl T 8/08C 18.H 35.O 2. 0.G 200.000 6000.000 1000.
4.18146414E+01 1.07476609E-01-3.91510609E-05 6.37176251E-09-3.83377394E-13
-8.43852608E+04-1.80808009E+02 2.52171727E+01-1.24844493E-02 4.55629252E-04
-5.78454214E-07 2.26220813E-10-7.18483779E+04-5.52949102E+01-6.18956499E+04
C18H36 1-Octadece T 4/07C 18.H 36. 0. 0.G 298.150 5000.000 1000.
2.00541462E+01 1.44455759E-01-6.55896666E-05 1.24291578E-08-8.58324289E-13
-4.84666177E+04-5.63286236E+01 4.49698668E+00 1.55069024E-01 7.58516424E-06
-1.09379843E-07 5.27197395E-11-4.28710638E+04 3.11442306E+01-3.47622073E+04
C18H36O2 Stearic T 5/11C 18.H 36.O 2. 0.G 200.000 6000.000 1000.
4.09675434E+01 1.09419782E-01-3.94552193E-05 6.38223452E-09-3.82510781E-13
-1.12870669E+05-1.85278173E+02 2.06860834E+01-3.14375540E-03 4.59955108E-04
-5.95858486E-07 2.35292880E-10-9.93524476E+04-4.04923774E+01-9.03273915E+04
C18H36O2 etPalmitaT02/08C 18.H 36.O 2. 0.G 298.150 5000.000 1000.
4.16042554E+01 1.08971486E-01-4.24947318E-05 7.58131102E-09-5.08229841E-13
-1.09908200E+05-1.77420663E+02 6.07765296E-01 1.87615791E-01-4.89319630E-05
-5.75353795E-08 3.32267782E-11-9.65559474E+04 4.35519208E+01-8.85661332E+04
C18H38 n-Octadeca T 4/07C 18.H 38. 0. 0.G 200.000 5000.000 1000.
5.33793539E+01 8.73248162E-02-3.41007724E-05 6.29918051E-09-4.39260715E-13
-7.55436190E+04-2.39366693E+02 2.67546979E+01-2.28050981E-02 5.12378584E-04
-6.72132856E-07 2.68267990E-10-6.01472323E+04-5.95926489E+01-4.98587072E+04
C19H32O2 meLinolenT02/08C 19.H 32.O 2. 0.G 298.150 5000.000 1000.
4.01518189E+01 1.02990983E-01-4.02351662E-05 7.18863029E-09-4.82458023E-13
-6.35904001E+04-1.62814291E+02 1.30892332E+00 1.77258971E-01-4.26812290E-05
-6.44103421E-08 3.79743475E-11-5.08577622E+04 4.65857318E+01-4.30753466E+04
C19H34O2 meLinoleiT02/08C 19.H 34.O 2. 0.G 298.150 5000.000 1000.
4.09191238E+01 1.07455889E-01-4.19927243E-05 7.50842103E-09-5.04447544E-13
-7.94800593E+04-1.66426725E+02 1.48355488E+00 1.81325859E-01-4.11691814E-05
-6.69529310E-08 3.85387849E-11-6.64472980E+04 4.66313846E+01-5.84234549E+04
C19H36O2 meOleic T02/08C 19.H 36.O 2. 0.G 298.150 5000.000 1000.
4.07415701E+01 1.13136819E-01-4.42917233E-05 7.92639065E-09-5.32644783E-13
-9.53175164E+04-1.61245167E+02 1.03900764E+00 1.89498279E-01-4.90208730E-05
-6.24648752E-08 3.76956066E-11-8.22671346E+04 5.24855188E+01-7.40734932E+04
C19H38O2 Stearate T 2/08C 19.H 38.O 2. 0.G 298.150 5000.000 1000.
4.40695273E+01 1.14914540E-01-4.49445294E-05 8.04302651E-09-5.40699026E-13
-1.11835518E+05-1.90441249E+02 6.06686429E+00 1.62317149E-01 3.79673637E-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

-1.59497026E-07 7.45224029E-11-9.82990644E+04 2.02212664E+01-8.92203148E+04

C19H40 NanoDecane T 2/10C 19.H 40. 0. 0.G 200.000 5000.000 1000.
5.61326279E+01 9.23125523E-02-3.61586729E-05 6.69665800E-09-4.67925768E-13
-7.93191628E+04-2.52422165E+02 2.81333990E+01-2.40709001E-02 5.42583111E-04
-7.13371639E-07 2.85241269E-10-6.31669003E+04-6.34023153E+01-5.23302035E+04
C20H10 CORANNUL A 5/05C 20.H 10. 0. 0.G 200.000 6000.000 1000.
3.06657686E+01 5.29599580E-02-1.95066691E-05 3.20304721E-09-1.94054165E-13
4.01719213E+04-1.49703428E+02-3.53752796E+00 8.75243280E-02 8.69001904E-05
-1.87189202E-07 8.34302617E-11 5.24972787E+04 4.13547788E+01 5.57699732E+04
C20H12 Perylene T11/05C 20.H 12. 0. 0.G 200.000 6000.000 1000.
3.76638387E+01 5.21705496E-02-1.92428529E-05 3.16234274E-09-1.91688461E-13
1.88622735E+04-1.82570533E+02-4.32109609E+00 1.11780773E-01 6.68921546E-05
-1.92620044E-07 9.18304028E-11 3.28716061E+04 4.70286681E+01 3.68052669E+04
C20H12 BenzopyreneT 9/07C 20.H 12. 0. 0.G 200.000 6000.000 1000.
4.40060356E+01 4.28507462E-02-1.51006469E-05 2.40461671E-09-1.42400823E-13
1.38692650E+04-2.19878360E+02-5.33757901E+00 1.25204789E-01 2.00060426E-05
-1.33688125E-07 6.71375193E-11 3.09008297E+04 4.96121337E+01 3.48186484E+04
C20H14 Alpha BiN T 7/06C 20.H 14. 0. 0.G 298.150 5000.000 1000.
3.58198672E+01 6.06681585E-02-2.37958256E-05 4.28903266E-09-2.91234705E-13
2.03290858E+04-1.69216443E+02 4.49754147E+00 8.08520868E-02 1.08136185E-04
-2.08403273E-07 9.16304071E-11 3.23708584E+04 8.91760862E+00 3.78922149E+04
C20H32O2 Arachid T 5/11C 20.H 32.O 2. 0.G 200.000 6000.000 1000.
4.54007670E+01 9.96296094E-02-3.58618672E-05 5.79652525E-09-3.47284932E-13
-6.44404651E+04-2.06022504E+02 1.67861312E+01 4.28170813E-02 3.38611209E-04
-4.78107786E-07 1.94511114E-10-5.02395260E+04-2.61967747E+01-4.11930469E+04
C20H34O2 EtLinolenT 2/08C 20.H 34.O 2. 0.G 298.150 5000.000 1000.
4.25070390E+01 1.08762332E-01-4.24955657E-05 7.59544175E-09-5.09974742E-13
-6.88354451E+04-1.75816199E+02-1.55255149E+00 2.06732827E-01-9.01041244E-05
-2.34324969E-08 2.40476150E-11-5.50461156E+04 5.84515468E+01-4.71514016E+04
C20H36O2 EtLinoleaT 2/08C 20.H 36.O 2. 0.G 298.150 5000.000 1000.
4.62349313E+01 1.08396541E-01-4.14333632E-05 7.24919958E-09-4.77627260E-13
-8.59821749E+04-1.94154756E+02-1.31453584E+00 2.12234717E-01-8.58818083E-05
-3.39347825E-08 2.87278175E-11-7.10807409E+04 5.89752675E+01-6.28517616E+04
C20H38O2 GondoicacT 4/11C 20.H 38.O 2. 0.G 200.000 6000.000 1000.
4.55432946E+01 1.15684192E-01-4.16670844E-05 6.73764047E-09-4.03782894E-13
-1.07688541E+05-2.08374681E+02 2.21083169E+01-2.91182454E-03 4.99366527E-04
-6.50029674E-07 2.57360915E-10-9.26612026E+04-4.39311149E+01-8.29502352E+04
C20H38O2 EtOleate T 2/08C 20.H 38.O 2. 0.G 298.150 5000.000 1000.
4.43303354E+01 1.17624345E-01-4.60240162E-05 8.24321152E-09-5.54982809E-13
-1.01019682E+05-1.81832410E+02 7.66400035E-01 1.95277862E-01-2.48617794E-05
-1.03583969E-07 5.58438177E-11-8.66595495E+04 5.38554350E+01-7.81495482E+04
C20H39O2 Archidi T 9/09C 20.H 39.O 2. 0.G 200.000 6000.000 1000.
4.60709955E+01 1.19712178E-01-4.35487048E-05 7.08193305E-09-4.25900272E-13
-9.15472901E+04-2.03156259E+02 2.60109475E+01-5.65396885E-03 4.91301611E-04
-6.30040778E-07 2.47272690E-10-7.73466475E+04-5.61957777E+01-6.66305050E+04
C20H40O2 Archidic T 6/11C 20.H 40.O 2. 0.G 200.000 6000.000 1000.
4.40262779E+01 1.24314551E-01-4.52341049E-05 7.35788670E-09-4.42593503E-13
-1.19917399E+05-2.01960465E+02 2.51119176E+01-2.17033552E-02 5.48094774E-04
-6.90772804E-07 2.69291485E-10-1.05184522E+05-5.66745147E+01-9.50576282E+04
C20H40O2 methyna T 8/09C 20.H 40.O 2. 0.G 298.150 1600.000 1000.
8.36773409E+01-5.07129242E-02 2.23034055E-04-1.65653595E-07 3.69710745E-11
-1.20968059E+05-3.61244422E+02 6.19508661E-02 2.26366815E-01-1.19808431E-04
2.24611345E-08-1.76969580E-12-1.00892239E+05 5.76676861E+01-9.18274198E+04
C20H40O2 etStearatT 2/08C 20.H 40.O 2. 0.G 298.150 5000.000 1000.
4.60487303E+01 1.20811683E-01-4.71140783E-05 8.40649948E-09-5.63602649E-13
-1.16968271E+05-1.98596198E+02-2.70218419E+00 2.26825141E-01-8.75530892E-05
-4.39254170E-08 3.47715417E-11-1.01728464E+05 6.08588657E+01-9.32963698E+04
n-C20H42 Eicosane T 7/07C 20.H 42. 0. 0.G 200.000 5000.000 1000.
5.95167250E+01 9.61907426E-02-3.76148482E-05 6.96058151E-09-4.86107583E-13
-8.33634207E+04-2.68948647E+02 2.96626410E+01-2.61773931E-02 5.73787447E-04

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

-7.54415937E-07 3.01710335E-10-6.62211929E+04-6.78138901E+01-5.48198270E+04
C21H42O2 MeArchid T 2/08C 21.H 42.O 2. 0.G 298.150 5000.000 1000.
4.88565138E+01 1.26327225E-01-4.92918453E-05 8.79677390E-09-5.89821621E-13
-1.19024678E+05-2.14361451E+02 6.26695051E+00 1.82479055E-01 2.95585651E-05
-1.58423085E-07 7.40259358E-11-1.03912687E+05 2.11856934E+01-9.39505515E+04
C21H44 n-Heneico T 2/10C 21.H 44. 0. 0.G 200.000 5000.000 1000.
2.62011549E+00 2.09745403E-01-1.00846264E-04 2.12046636E-08-1.61351938E-12
-6.41095004E+04 4.86148708E+01 3.15434541E+01-3.99927076E-02 6.59372197E-04
-8.68224538E-07 3.48411993E-10-6.92177396E+04-7.25815717E+01-5.73163782E+04
C22H14 Pentacen T11/05C 22.H 14. 0. 0.G 200.000 6000.000 1000.
3.97507975E+01 6.04146933E-02-2.20758540E-05 3.60623030E-09-2.17714246E-13
2.72708282E+04-1.95320411E+02-3.57114469E+00 1.13149349E-01 9.47361738E-05
-2.28645646E-07 1.05809420E-10 4.21456420E+04 4.37068026E+01 4.65451362E+04
C22H14 Pentafene T 2/00C 22H 14
0
0G 200.000 5000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1

3.61985500E+01 7.00125090E-02-2.89502373E-05 5.43945174E-09-3.81596217E-13

2.34318128E+04-1.75725046E+02-3.89059592E+00 1.18588915E-01 8.58495971E-05
-2.22381690E-07 1.04152452E-10 3.70146204E+04 4.50315090E+01 4.14937260E+04
C22H18 C10H7CH2-)2T 7/07C 22.H 18. 0. 0.G 298.150 5000.000 1000.
4.17094931E+01 7.00762175E-02-2.74532093E-05 4.95544051E-09-3.36933548E-13
1.30036740E+04-1.97203944E+02-9.01278295E+00 2.05115884E-01-1.83057363E-04
1.10357497E-07-3.44708716E-11 2.85504414E+04 6.93350025E+01 3.35645516E+04
C22H44O2 Behenic T 4/11C 22.H 44.O 2. 0.G 200.000 6000.000 1000.
4.97861465E+01 1.33691976E-01-4.81966184E-05 7.79580541E-09-4.67232515E-13
-1.29226098E+05-2.32470756E+02 2.51490265E+01-1.04151958E-02 5.84232343E-04
-7.54109047E-07 2.97752951E-10-1.12512869E+05-5.49776303E+01-1.01665642E+05
C22H44O2 Ethyl E T 2/08C 22.H 44.O 2. 0.G 298.150 5000.000 1000.
5.06282369E+01 1.32687104E-01-5.17998505E-05 9.25125628E-09-6.20765151E-13
-1.24136795E+05-2.22221131E+02-6.12378869E-01 2.33771443E-01-6.45051151E-05
-7.46945875E-08 4.59884149E-11-1.07538635E+05 5.31852005E+01-9.80266065E+04
C22H46 docosane T 5/10C 22.H 46. 0. 0.G 298.150 5000.000 1000.
5.87639782E+01 1.16030936E-01-4.26879747E-05 7.41484912E-09-4.91273711E-13
-8.92192529E+04-2.61463771E+02 1.48726739E+00 2.20850525E-01-4.64689614E-05
-8.98044337E-08 5.29661184E-11-6.94786650E+04 5.03027154E+01-5.97821399E+04
C23H46 1-Tricosen T 5/10C 23.H 46. 0. 0.G 298.150 5000.000 1000.
6.10570264E+01 1.16544721E-01-4.29970253E-05 7.48721034E-09-4.97037783E-13
-7.74805805E+04-2.70368390E+02 6.47376459E-01 2.32358798E-01-6.42440675E-05
-7.52329058E-08 4.80656936E-11-5.69281389E+04 5.71688211E+01-4.71010799E+04
C23H47 1-TricosaneT 5/10C 23.H 47. 0. 0.G 298.150 5000.000 1000.
6.11578811E+01 1.19040526E-01-4.38886858E-05 7.63533777E-09-5.06404793E-13
-6.77997846E+04-2.68694150E+02 6.53180969E+00 1.90778241E-01 5.64586998E-05
-2.12494843E-07 1.02164747E-10-4.79933843E+04 3.44469146E+01-3.74393199E+04
C23H48 tricosan T 5/10C 23.H 48. 0. 0.G 298.150 5000.000 1000.
6.16617365E+01 1.20847412E-01-4.44483599E-05 7.71912100E-09-5.11336789E-13
-9.31226228E+04-2.75442412E+02 1.98141355E+00 2.27891520E-01-4.15609691E-05
-1.01254176E-07 5.82107849E-11-7.24279174E+04 4.99707530E+01-6.22479016E+04
C24CL12 Coronene T 8/03C 24.CL12. 0. 0.G 200.000 6000.000 1000.
6.74675357E+01 3.85329684E-02-1.48783315E-05 2.51718498E-09-1.55594104E-13
-8.86606352E+03-3.09600748E+02 5.48199169E+00 2.30027667E-01-2.53822473E-04
1.50444717E-07-3.86481388E-11 7.73680444E+03 6.87155182E+00 1.76318268E+04
C24H12 Coronene T 8/03C 24.H 12. 0. 0.G 200.000 6000.000 1000.
3.66362791E+01 6.40568636E-02-2.35898765E-05 3.87302887E-09-2.34622400E-13
1.83581667E+04-1.83103895E+02-3.43656045E+00 1.04563338E-01 9.86369010E-05
-2.14123810E-07 9.51018040E-11 3.28674342E+04 4.09211169E+01 3.69835384E+04
C24H17
T 5/94C 24H 17
0
0G 298.150 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

0.49910305E+02 0.60606660E-01-0.21521091E-04 0.37044273E-08-0.24654232E-12

0.51609915E+05-0.23666063E+03-0.16409043E+02 0.22672428E+00-0.14001458E-03
-0.27875115E-08 0.24713123E-10 0.70999336E+05 0.11051039E+03 0.74953305E+05
C24H18 1,3,5 TPB T11/05C 24.H 18. 0. 0.G 200.000 6000.000 1000.

2
3
4
1

4.46361225E+01 6.91141243E-02-2.51282999E-05 4.09099061E-09-2.46396535E-13

2.33112711E+04-2.13505218E+02 2.66520321E+00 8.81347022E-02 1.98070995E-04
-3.48718278E-07 1.52313918E-10 3.90623905E+04 2.52624064E+01 4.49070553E+04
C24H20Pb TetraP T 8/09C 24.H 20.PB 1. 0.G 200.000 6000.000 1000.
4.99780172E+01 7.44737697E-02-2.76812339E-05 4.56640841E-09-2.77369187E-13
5.72956817E+04-2.31959737E+02 8.60333551E+00 8.90590498E-02 1.92807689E-04
-3.31491001E-07 1.42080519E-10 7.34241904E+04 5.44636173E+00 8.10631053E+04
C24H46O2 Nervonic T 6/11C 24.H 46.O 2. 0.G 200.000 6000.000 1000.
5.33203380E+01 1.41463312E-01-5.11318212E-05 8.28415900E-09-4.97045069E-13
-1.22193296E+05-2.45549548E+02 2.85650095E+01-1.42626176E-02 6.15395378E-04
-7.87487803E-07 3.09228976E-10-1.04752950E+05-6.42576515E+01-9.28434748E+04
C24H48O2 Lignocer T 5/11C 24.H 48.O 2. 0.G 200.000 6000.000 1000.
5.09287869E+01 1.48446542E-01-5.35205153E-05 8.65623375E-09-5.18736075E-13
-1.35438846E+05-2.35187872E+02 3.05625100E+01-2.67304236E-02 6.46474166E-04
-8.13667663E-07 3.17353722E-10-1.18809164E+05-7.46831385E+01-1.06631611E+05
C25H20 TetraPh T08/09C 25.H 20. 0. 0.G 200.000 6000.000 1000.
4.18592438E+01 7.90279587E-02-2.87558976E-05 4.68300033E-09-2.82078073E-13
2.62969630E+04-1.93993868E+02 2.74818391E+00 1.05379344E-01 1.36738492E-04
-2.63464213E-07 1.15130419E-10 4.10218372E+04 2.76064618E+01 4.72667662E+04
C25H52 Pentacosa T 2/10C 25.H 52. 0. 0.G 298.150 5000.000 1000.
5.66952322E+01 1.48485166E-01-5.71750846E-05 1.02977885E-08-7.02545418E-13
-9.63822395E+04-2.42866887E+02-5.82054408E+00 3.03309582E-01-1.91319681E-04
5.86149083E-08-7.18370798E-12-7.73468529E+04 8.67392632E+01-6.71789438E+04
C30H10 Half-Buck T12/07C 30.H 10. 0. 0.G 200.000 6000.000 1000.
5.22724797E+01 6.15938015E-02-2.29022168E-05 3.78466158E-09-2.30318374E-13
1.12525252E+05-2.70374592E+02-1.01155169E+01 1.66903013E-01 4.81188120E-05
-2.20386788E-07 1.09998887E-10 1.32581988E+05 6.69332104E+01 1.37025898E+05
C30H62 Triacotane T 2/10C 30.H 62. 0. 0.G 298.150 5000.000 1000.
6.82706267E+01 1.77135251E-01-6.82283914E-05 1.22928318E-08-8.38877677E-13
-1.14713479E+05-2.96193791E+02-7.00876986E+00 3.63734117E-01-2.30128935E-04
7.07462782E-08-8.71124990E-12-9.18055549E+04 1.00652874E+02-7.96258589E+04
C32H13 OVALENYL T12/07C 32.H 13. 0. 0.G 200.000 6000.000 1000.
5.50810510E+01 7.25844873E-02-2.68833630E-05 4.43083640E-09-2.69142685E-13
5.35889526E+04-2.82732205E+02-9.14251709E+00 1.78116819E-01 4.87161878E-05
-2.22438290E-07 1.09691670E-10 7.45716239E+04 6.57092183E+01 7.98051310E+04
C32H14 Ovalene
T12/07C 32.H 14. 0. 0.G 200.000 6000.000 1000.
5.49561594E+01 7.52788830E-02-2.78309565E-05 4.58158416E-09-2.78073226E-13
2.39270141E+04-2.84389922E+02-9.11403881E+00 1.75205964E-01 6.56543982E-05
-2.42519858E-07 1.17481131E-10 4.50954064E+04 6.44489154E+01 5.03216666E+04
C60
T 6/93C 60
0
0
0G 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

0.99843418E+02 0.78857558E-01-0.30608799E-04 0.51957690E-08-0.32188408E-12

0.26670488E+06-0.54587488E+03-0.33579084E+02 0.42844440E+00-0.31712321E-03
0.47546257E-07 0.27677699E-10 0.30465122E+06 0.14832875E+03 0.31098790E+06
C70 FOOTBALLENE T 1/03C 70. 0. 0. 0.G 200.000 6000.000 1000.
1.06784110E+02 1.01992428E-01-3.95570988E-05 6.71117279E-09-4.15612722E-13
2.68424440E+05-5.99463001E+02-3.13676633E+01 3.34847646E-01 9.85963980E-05
-4.46661917E-07 2.20100536E-10 3.13337482E+05 1.48919002E+02 3.18960468E+05
Jet-A(L) C12H23 g 2/96C 12.H 23. 0. 0.C 220.000 550.000 550.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.90493841E+01-1.69183308E-02 6.30212779E-04
-1.33364163E-06 9.43345041E-10-4.47959058E+04-6.76893864E+01-3.64907854E+04
JET-A(G) C12H23 L 6/88C 12H 23
0
0G 273.150 5000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.24880201E 02 0.78250048E-01-0.31550973E-04 0.57878900E-08-0.39827968E-12

-0.38508837E 05-0.95568240E 02 0.20869217E 01 0.13314965E 00-0.81157452E-04
0.29409286E-07-0.65195213E-11-0.31310966E 05 0.25442305E 02-0.25432647E 05
Ca(a) REF ELEMENT L /93CA 1. 0. 0. 0.C 298.150 716.000 716.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.03325649E+00-1.41800064E-03 7.24487574E-06

2
3
4
1
2
3

-6.68790594E-09 2.49903889E-12-8.93310508E+02-1.20114288E+01 0.00000000E+00

Ca(b)
L /93CA 1. 0. 0. 0.C 716.000 1115.000 1000.
5.70111768E+00-5.81056490E-03 4.02212518E-06 0.00000000E+00 0.00000000E+00
-1.51676361E+03-2.60758134E+01 5.70111768E+00-5.81056490E-03 4.02212518E-06
0.00000000E+00 0.00000000E+00-1.51676361E+03-2.60758134E+01 0.00000000E+00
Ca(L)
L /93CA 1. 0. 0. 0.L 1115.000 6000.000 1115.
4.57032345E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-9.82243308E+02-2.11988643E+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
Ca
L 3/93CA 1. 0. 0. 0.G 200.000 6000.000 1000.
1.92707623E+00 1.34909167E-03-1.07515862E-06 3.25457865E-10-2.64671538E-14
2.08196210E+04 7.42878398E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.06389279E+04 4.38454833E+00 2.13843029E+04
Ca+
J 9/83CA 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.64221438E+00-1.60517359E-04-2.70843966E-08 5.13522496E-11-5.96487048E-15
9.22596379E+04 4.25372628E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.23242106E+04 5.07767503E+00 9.30695856E+04
CL
J 6/82CL 1
0
0
0G 200.000 6000.000 1000.

4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.94658358E+00-3.85985408E-04 1.36139388E-07-2.17032923E-11 1.28751025E-15

1.36970327E+04 3.11330136E+00 2.26062480E+00 1.54154399E-03-6.80283622E-07
-1.59972975E-09 1.15416636E-12 1.38552986E+04 6.57020799E+00 1.45891941E+04
CL+
g 1/98CL 1.E -1. 0. 0.G 298.150 6000.000 1000.
3.12033844E+00-6.32311585E-04 2.46164611E-07-3.68195532E-11 1.95469830E-15
1.64913061E+05 2.51128639E+00 1.71851974E+00 6.59507696E-03-1.34793184E-05
1.14252139E-08-3.56016564E-12 1.65123262E+05 8.89991214E+00 1.65830578E+05
CLg 4/97CL 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
-2.88339815E+04 4.20062933E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.88339815E+04 4.20062933E+00-2.80886065E+04
DCL
tpis89D 1.CL 1. 0. 0.G 200.000 6000.000 1000.
3.04100835E+00 1.41957997E-03-5.19510076E-07 8.99765574E-11-5.76689180E-15
-1.22258903E+04 5.44916833E+00 3.59726566E+00-7.80561084E-04 1.58078911E-06
3.35717381E-10-7.07923160E-13-1.23031807E+04 2.85029589E+00-1.12510542E+04
DOCL
g 1/01D 1.O 1.CL 1. 0.G 200.000 6000.000 1000.
4.65210175E+00 2.11641809E-03-7.66161729E-07 1.24270803E-10-7.46211103E-15
-1.11559090E+04 1.53475660E+00 3.07840297E+00 6.37793362E-03-3.60099079E-06
-1.14129825E-09 1.40511926E-12-1.07341490E+04 9.63009270E+00-9.56625057E+03
CLF
tpis89CL 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.42820713E+00-5.04256592E-05 9.19227222E-08-6.90680565E-12-9.74550120E-16
-8.13476728E+03 7.25379414E-01 2.95477365E+00 3.91188404E-03-2.94759404E-06
-2.36869108E-10 7.79628290E-13-7.72794639E+03 8.34244938E+00-6.69925143E+03
CLF3
tpis89CL 1.F 3. 0. 0.G 200.000 6000.000 1000.
9.01548940E+00 1.03000725E-03-4.08507646E-07 7.03101618E-11-4.39718120E-15
-2.27763012E+04-1.83255638E+01 1.05549267E+00 3.85622232E-02-7.09619429E-05
6.10461258E-08-1.99989968E-11-2.13096347E+04 1.90780253E+01-1.97967168E+04
CLF5
tpis89CL 1.F 5. 0. 0.G 200.000 6000.000 1000.
1.41818273E+01 1.90545014E-03-7.56487306E-07 1.30290465E-10-8.15214278E-15
-3.33912442E+04-4.51432530E+01-1.94346054E+00 8.05256598E-02-1.52945598E-04
1.34790419E-07-4.49740917E-11-3.05182018E+04 3.00754104E+01-2.86246574E+04
HCL
RUS 89H 1CL 1
0
0G 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

0.27575767E+01 0.14538737E-02-0.47964697E-06 0.77790943E-10-0.47957377E-14

-0.11913766E+05 0.65219722E+01 0.34637647E+01 0.47648423E-03-0.20030122E-05
0.33171437E-08-0.14495818E-11-0.12144352E+05 0.26642828E+01-0.11102278E+05
HCl+
T 1/09H 1.CL 1.E -1. 0.G 298.150 6000.000 1000.
2.83307965E+00 1.47546775E-03-4.91681526E-07 7.60919509E-11-4.24777854E-15
1.36704567E+05 6.78326313E+00 3.59737715E+00-5.36939937E-04 5.16416434E-07
1.06619989E-09-7.54343491E-13 1.36512932E+05 2.86952972E+00 1.37567938E+05
HOCL
T 3/09H 1.O 1.CL 1. 0.G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

4.35979332E+00 2.06875665E-03-6.79564101E-07
-1.06244625E+04 2.88327812E+00 3.55004874E+00
-9.86302633E-09 4.51109787E-12-1.03484797E+04
HCLO2
T01/09CL 1.O 2.H 1. 0.G
6.44417530E+00 2.47113543E-03-8.33394632E-07
3.10223508E+02-3.96719877E+00 3.19983598E+00
3.51853504E-09 4.48011435E-13 1.08854890E+03
HClO3
T12/08H 1.CL 1.O 3. 0.G
8.57194948E+00 3.37841114E-03-1.19113477E-06
-4.34301638E+03-1.45820943E+01 2.49639492E+00
1.61345042E-08-3.31998750E-12-2.91452016E+03
HCLO4
T12/08CL 1.O 4.H 1. 0.G
1.00860562E+01 4.83873591E-03-1.75132932E-06
-3.83038483E+03-2.40714171E+01 1.19173699E+00
1.51712585E-08-1.85980372E-12-1.60082966E+03
ClI Iodine Chlo T 3/09I 1.CL 1. 0. 0.G
3.26067976E+00 2.48650879E-03-1.58598978E-06
1.15190688E+03 1.07863769E+01 3.09301328E+00
1.48279719E-08-5.21657106E-12 9.50002262E+02
ClONO2 Clnitrat T07/07CL 1.N 1.O 3. 0.G
9.81725824E+00 3.20559278E-03-1.24314903E-06
-8.41268887E+02-2.15517697E+01 2.31854376E+00
2.29846597E-08-5.85211203E-12 9.95861082E+02
ClO
T05/09CL 1.O 1. 0. 0.G
4.29004559E+00 3.02501396E-04-8.41631589E-08
-1.35729539E+04 3.41741633E+00 3.10619969E+00
5.50561641E-09-1.56135088E-12-1.33206308E+04
ClO2 OCLO HF T03/09CL 1.O 2. 0. 0.G
5.85461529E+00 1.17335288E-03-4.59511860E-07
9.89135616E+03-3.23627349E+00 3.26911630E+00
-7.70110927E-09 4.20853283E-12 1.06621173E+04
ClO2 CLOO* H T03/09CL 1.O 2. 0. 0.G
5.97558163E+00 1.02758249E-03-3.97454696E-07
1.02860487E+04-1.30328625E+00 4.26695251E+00
9.93421255E-09-3.48897086E-12 1.07073341E+04
ClO3 Chlorate T01/09CL 1.O 3. 0. 0.G
8.33256286E+00 1.72222118E-03-6.77798751E-07
1.93642082E+04-1.48899408E+01 1.54803545E+00
1.92529937E-08-4.18675776E-12 2.09464998E+04
CLO3F
L 5/95CL 1O 3F 1
0G

1.02967633E-10-5.88759646E-15
2.28242981E-03 5.36551581E-06
7.43333400E+00-9.15854332E+03
200.000 6000.000 1000.
1.28934711E-10-7.49336817E-15
1.28377444E-02-1.18007694E-05
1.23172388E+01 2.51608333E+03
200.000 6000.000 1000.
1.90217189E-10-1.13119307E-14
2.44348552E-02-2.88076357E-05
1.56505627E+01-1.30836333E+03
200.000 6000.000 1000.
2.84751940E-10-1.71497455E-14
3.30078118E-02-3.40699386E-05
2.08570867E+01-5.03216666E+01
200.000 6000.000 1000.
3.90264151E-10-2.52854284E-14
7.43442779E-03-1.56126645E-05
1.04952464E+01 2.09152434E+03
200.000 6000.000 1000.
2.10917992E-10-1.30628215E-14
2.88933024E-02-3.63668367E-05
1.59901642E+01 2.69271238E+03
200.000 6000.000 1000.
1.43563929E-11-8.51618756E-16
5.02117730E-03-7.54975392E-06
9.16895840E+00-1.22279004E+04
200.000 6000.000 1000.
7.84402168E-11-4.87788804E-15
6.37173558E-03 4.93743200E-07
1.04885411E+01 1.19111385E+04
200.000 6000.000 1000.
6.73152652E-11-4.16387994E-15
7.47998941E-03-1.15233228E-05
7.19226870E+00 1.22281650E+04
200.000 6000.000 1000.
1.16073876E-10-7.23410495E-15
2.55914224E-02-3.27198688E-05
1.87936555E+01 2.22924983E+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

9.84020286E+00 3.25550966E-03-1.28321227E-06 2.19710639E-10-1.36348643E-14

-6.48553280E+03-2.47267180E+01 6.05661163E-01 3.52831180E-02-4.51135948E-05
2.82788050E-08-7.03541332E-12-4.26508565E+03 2.13532322E+01-2.86229640E+03
TCl Tritium Chlo T 9/10T 1.CL 1. 0. 0.G 200.000 5000.000 1000.
3.17991279E+00 1.46434514E-03-6.11590141E-07 1.17643951E-10-8.37241801E-15
-1.27610570E+04 4.98305523E+00 3.72461440E+00-2.23537406E-03 6.77870341E-06
-5.77188520E-09 1.64588078E-12-1.27777986E+04 2.77457534E+00-1.17174001E+04
CL2 REF ELEMENT G 8/02CL 2. 0. 0. 0.G 200.000 6000.000 1000.
4.74727507E+00-4.88581697E-04 2.68444865E-07-2.43476072E-11-1.03683156E-15
-1.51101862E+03-3.44538559E-01 2.73638114E+00 7.83525699E-03-1.45104963E-05
1.25730834E-08-4.13247143E-12-1.05880114E+03 9.44557148E+00 0.00000000E+00
CL2O
T 7/09CL 2.O 1. 0. 0.G 200.000 6000.000 1000.
6.46240197E+00 5.61884201E-04-2.22714655E-07 3.83169690E-11-2.39565689E-15
7.38139210E+03-5.08724437E+00 2.51987138E+00 1.81635131E-02-3.15603254E-05
2.58329935E-08-8.11855976E-12 8.14354216E+03 1.36447841E+01 9.47053765E+03
CL2O2
T 2/94CL 2O 2
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.97241408E+01 0.29991597E-03-0.22394766E-06 0.48423798E-10-0.34559904E-14

0.13444436E+05-0.20745767E+02 0.18634070E+01 0.33285997E-01-0.57276349E-04

2
3

0.46928825E-07-0.14956803E-10 0.15100165E+05
CL2O7
T03/07CL 2.O 7. 0. 0.G
1.82709996E+01 6.85739357E-03-2.67750595E-06
2.62770784E+04-6.05019322E+01 5.98922967E-01
4.48964011E-08-1.02702267E-11 3.06905888E+04
Cr(cr)REF ELEMENT J 6/73CR 1
0
0
0S

0.17205914E+02 0.16714845E+05
200.000 6000.000 1000.
4.56221848E-10-2.83362282E-14
6.50912147E-02-7.74375392E-05
2.84657234E+01 3.31619783E+04
200.000 311.500 311.5

4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 7.84818033E+00-1.16274775E-01 8.12362052E-04
-2.30805255E-06 2.35326412E-09-8.98009893E+02-2.75730375E+01 0.00000000E+00
Cr(cr)
j 6/73CR 1. 0. 0. 0.S 311.500 2130.000 1000.
4.59782684E+00-4.81791258E-03 5.84129875E-06-2.07036898E-09 2.82102346E-13
-1.31489682E+03-2.24454773E+01 1.82863496E+00 4.19562088E-03-2.82734650E-06
-9.15994974E-10 1.55203201E-12-7.05502688E+02-8.69806210E+00 0.00000000E+00
Cr(L)
j 6/73CR 1. 0. 0. 0.L 2130.000 6000.000 2130.
4.73028477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.75359212E+02-2.45318309E+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
Cr
g 7/97CR 1. 0. 0. 0.G 200.000 6000.000 1000.
2.92666560E+00-1.15686880E-03 9.15715739E-07-1.94664197E-10 1.50118710E-14
4.69529384E+04 4.53441621E+00 2.50263130E+00-2.83283701E-05 1.06886461E-07
-1.66193236E-10 9.08640563E-14 4.70600240E+04 6.71096221E+00 4.78055833E+04
CrCl
A11/04CR 1.CL 1. 0. 0.G 298.150 3000.000 1000.
3.79103889E+00 1.57356548E-03-1.30343311E-06 4.48647981E-10-4.78012226E-14
1.44632306E+04 8.08526764E+00 2.83722437E+00 8.08793500E-03-1.59515226E-05
1.42928143E-08-4.80443309E-12 1.45328417E+04 1.20580960E+01 1.56232899E+04
CrO2Cl2
A12/04CR 1.CL 2.O 2. 0.G 298.150 5000.000 1000.
1.21316101E+01 3.37565144E-04 1.18813367E-07-4.97213791E-11 4.50941256E-15
-6.64688829E+04-3.05150563E+01 3.71590088E+00 3.55707786E-02-6.10226580E-05
5.06112478E-08-1.63324927E-11-6.46871319E+04 1.01533862E+01-6.24450509E+04
CrCl6
A12/04CR 1.CL 6. 0. 0.G 298.150 5000.000 1000.
1.83289973E+01 7.77466644E-04-3.48058994E-07 6.85592495E-11-4.95622794E-15
-4.72003352E+04-5.51750147E+01 1.11743747E+01 3.57825048E-02-6.69030889E-05
5.72907814E-08-1.85225640E-11-4.59652557E+04-2.19248279E+01-4.15298075E+04
Cr(OH)6
T10/11CR 1.O 6.H 6. 0.G 200.000 6000.000 1000.
2.18314690E+01 1.14363580E-02-3.65220655E-06 5.42192789E-10-3.05422348E-14
-1.30024676E+05-8.52017217E+01-5.65717641E+00 1.36404179E-01-2.22736146E-04
1.74482496E-07-5.23660819E-11-1.25009929E+05 4.43610461E+01-1.22281650E+05
CrN(S)
J12/73CR 1.N 1. 0. 0.S 200.000 400.000 298.15
3.80483743E+01-1.82504310E-01 2.55371386E-04 0.00000000E+00 0.00000000E+00
-1.95785579E+04-1.69185486E+02-1.31406309E+00 2.56569305E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.48386449E+04 4.37295265E+00-1.40900666E+04
CrN(S)
J12/73CR 1.N 1. 0. 0.S 400.000 2500.000 1000.
5.49356602E+00 1.19267117E-03-4.92614597E-07 2.38521254E-10-3.94331482E-14
-1.57954068E+04-2.71490146E+01 5.49356602E+00 1.19267117E-03-4.92614597E-07
2.38521254E-10-3.94331482E-14-1.57954068E+04-2.71490146E+01-1.40900666E+04
CrN
j12/73CR 1.N 1. 0. 0.G 200.000 6000.000 1000.
3.96861298E+00 6.57441853E-04-3.17629057E-07 7.54136242E-11-5.64394083E-15
5.94347858E+04 4.71930046E+00 3.39162331E+00-4.32073672E-04 7.75748504E-06
-1.09365490E-08 4.59770982E-12 5.96971485E+04 8.27677814E+00 6.07382516E+04
CrO
T03/10CR 1.O 1. 0. 0.G 200.000 6000.000 1000.
4.07130283E+00 5.23483276E-04-2.14950405E-07 4.36922733E-11-2.98471407E-15
2.13221218E+04 5.23008749E+00 3.18818552E+00 1.46295134E-03 3.31396124E-06
-6.66293734E-09 3.11838250E-12 2.16115851E+04 1.00817232E+01 2.26447500E+04
CrO2
tpis82CR 1.O 2. 0. 0.G 200.000 6000.000 1000.
6.19597075E+00 5.81603984E-04-1.16479377E-07 2.57339088E-11-2.27999405E-15
-1.51243842E+04-4.13023820E+00 2.84226790E+00 8.90603989E-03-4.06648007E-06
-4.31766010E-09 3.32038165E-12-1.41949162E+04 1.33040174E+01-1.29945403E+04
CrO3
tpis82CR 1.O 3. 0. 0.G 200.000 6000.000 1000.
8.44460855E+00 1.62816129E-03-6.48671418E-07 1.10938902E-10-6.59269228E-15

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

-4.16478797E+04-1.69526196E+01 2.23359984E+00 2.41280717E-02-3.23842263E-05

2.06087562E-08-5.05775686E-12-4.02225294E+04 1.37495609E+01-3.87319379E+04
CrO3T07/09CR 1.O 3.E 1. 0.G 298.150 6000.000 1000.
8.82760103E+00 1.04773623E-03-3.53317737E-07 6.29373131E-11-4.25023723E-15
-9.18830914E+04-1.80062987E+01 2.11787470E+00 2.68534813E-02-4.01995713E-05
2.90198548E-08-8.21093291E-12-9.03920459E+04 1.48595952E+01-8.88687367E+04
Cr2N(S)
j12/73CR 2.N 1. 0. 0.S 298.150 1500.000 700.
8.56271208E+00-4.40234047E-04 5.19652655E-06-3.13377065E-09 6.95845528E-13
-1.77358325E+04-4.12422825E+01-4.95913952E+00 9.13789573E-02-2.30532721E-04
2.66301678E-07-1.14508693E-10-1.61149050E+04 1.69303849E+01-1.50965000E+04
Cr2N(S)
j12/73CR 2.N 1. 0. 0.S 1500.000 2500.000 1500.
-5.12177999E-01 1.94422485E-02-1.18806169E-05 3.85877496E-09-4.74545057E-13
-1.43519136E+04 8.12711300E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.50965000E+04
Cr2O3(I')
tpis82CR 2.O 3. 0. 0.S 200.000 306.000 306.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.12321410E+02 1.43780739E+00-5.69753294E-03
7.71800116E-06 0.00000000E+00-1.32511042E+05 4.06085585E+02-1.37181866E+05
Cr2O3(I)
tpis82CR 2.O 3. 0. 0.S 306.000 310.000 310.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.70591556E+03-4.30376053E+01 6.91922916E-02
0.00000000E+00 0.00000000E+00-8.34987530E+05-2.84416758E+04-1.37181866E+05
Cr2O3(I)
tpis82CR 2.O 3. 0. 0.S 310.000 335.000 335.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.44357034E+02-1.39944555E+00 2.11351000E-03
0.00000000E+00 0.00000000E+00-1.66503304E+05-1.05917226E+03-1.37181866E+05
Cr2O3(I')
tpis82CR 2.O 3. 0. 0.S 335.000 2705.000 1000.
5.92890709E+02-1.34142132E+00 1.10251060E-03-3.86965745E-07 4.94609038E-11
-3.33642714E+05-3.14426469E+03 7.41351605E+02-5.05017876E+00 1.20094046E-02
-1.19901493E-05 4.30604700E-09-2.13877558E+05-3.11090447E+03-1.37181866E+05
Cr2O3(L)
tpis82CR 2.O 3. 0. 0.L 2705.000 6000.000 2705.
2.04461838E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.38314008E+05-1.12360356E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.37181866E+05
Cr2FeO4
B /89CR 2FE 1O 4
0S 298.150 2123.000 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

1.55564505E+01 1.09205438E-02-6.78459948E-06 2.55612113E-09-3.64830765E-13

-1.80620170E+05-7.50507389E+01-1.86852265E+00 1.04789892E-01-1.95035400E-04
1.68861646E-07-5.48639301E-11-1.78056165E+05 3.76236322E+00-1.75371008E+05
Cr3C2(S)
B /89C 2CR 3
0
0S 298.150 2168.000 1000.

2
3
4
1

1.43803845E+01 2.40334724E-03 9.15436967E-07-2.48561026E-10 2.79849340E-14

-1.50902114E+04-7.34861883E+01-1.68140483E+00 7.44936012E-02-1.22150468E-04
9.39505934E-08-2.71337291E-11-1.21690265E+04 2.29813080E+00-1.02656681E+04
Cr7C3(S)
B /89C 3CR 7
0
0S 298.150 2053.000 1000.

2
3
4
1

2.69325544E+01 8.13786676E-03 1.71106267E-07 2.14298486E-10-5.73918629E-14

-2.81724038E+04-1.32914128E+02 1.26480339E+00 1.35085980E-01-2.36886549E-04
1.97374948E-07-6.14407486E-11-2.39729821E+04-1.44012483E+01-1.93235681E+04
C6Cr23
B /89C 6CR 23
0
0S 298.150 1793.000 1000.

2
3
4
1

9.01158896E+01-3.96673567E-03 2.71679400E-05-9.85562288E-09 1.44623799E-12

-6.83766452E+04-4.44799405E+02 1.38920966E+01 3.31573484E-01-5.26586194E-04
3.94794929E-07-1.08766607E-10-5.44583198E+04-8.42575556E+01-3.95025083E+04
Cu(cr) REF ELEM coda89CU 1. 0. 0. 0.S 200.000 1358.000 1000.
3.42012480E+00-1.61213570E-03 3.05161425E-06-2.11171530E-09 6.99876805E-13
-9.90303972E+02-1.51934072E+01 1.76672074E+00 7.34699433E-03-1.54712960E-05
1.50539592E-08-5.24861336E-12-7.43882087E+02-7.70454044E+00 0.00000000E+00
Cu(L)
coda89CU 1. 0. 0. 0.L 1358.000 6000.000 1358.
3.94491076E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

2
3
4
1
2
3
4
1
2

-2.10634662E+02-1.83585675E+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
Cu
g12/97CU 1. 0. 0. 0.G 200.000 6000.000 1000.
3.21581148E+00-1.27011655E-03 6.40926373E-07-9.03228017E-11 3.78141567E-15
3.95617212E+04 1.80327202E+00 2.50006743E+00-7.00563750E-07 2.53851845E-09
-3.75152993E-12 1.92606530E-15 3.98342815E+04 5.76884148E+00 4.05796613E+04
CuCL
j 3/66CU 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.39187664E+00 1.70539600E-04-4.55749462E-08 7.87450593E-12-4.93787734E-16
9.61238459E+03 3.39129931E+00 2.98837679E+00 7.80808688E-03-1.61528976E-05
1.51846805E-08-5.30402465E-12 9.83272299E+03 9.76939419E+00 1.09555464E+04
CuF
j12/77CU 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.12790195E+00 6.20361976E-04-3.27426270E-07 7.90782672E-11-5.64502213E-15
-2.80178741E+03 3.45841547E+00 2.73885356E+00 7.04159015E-03-1.18166599E-05
9.41509122E-09-2.88460413E-12-2.55181998E+03 9.98474594E+00-1.50940945E+03
CuF2
j12/77CU 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.92243040E+00-3.73189426E-04 3.40407788E-07-6.14456836E-11 3.34536699E-15
-3.43595146E+04-7.69702013E+00 3.23241240E+00 1.33965028E-02-2.03673317E-05
1.46217196E-08-4.05175465E-12-3.35115342E+04 1.04962853E+01-3.21053195E+04
CuO
j12/77CU 1.O 1. 0. 0.G 200.000 6000.000 1000.
4.26007100E+00 4.68404142E-04-2.52868691E-07 6.38632571E-11-4.56069822E-15
3.55400747E+04 3.79709758E+00 3.56937418E+00 4.24735339E-03-8.02844980E-06
7.16722008E-09-2.42058884E-12 3.56405237E+04 6.91332494E+00 3.68356043E+04
Cu2
j 9/66CU 2. 0. 0. 0.G 200.000 6000.000 1000.
4.40084270E+00 2.40899411E-04-8.72978655E-08 1.96625460E-11-1.24068304E-15
5.70468641E+04 3.91801673E+00 3.62098331E+00 5.00649866E-03-1.08445075E-05
1.05825775E-08-3.79268578E-12 5.71472208E+04 7.34498978E+00 5.83726521E+04
Cu3CL3
j 3/66CU 3.CL 3. 0. 0.G 200.000 6000.000 1000.
1.56025922E+01 4.21603640E-04-1.68584713E-07 2.91733543E-11-1.83131826E-15
-3.58543593E+04-3.75773668E+01 9.17222901E+00 3.77321281E-02-8.25458796E-05
8.01578732E-08-2.86333975E-11-3.49260218E+04-8.83154349E+00-3.10986456E+04
D
J 3/82D 1
0
0
0G 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

2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

2.59212596E+04 5.91714338E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.59212596E+04 5.91714338E-01 2.66666346E+04
D+
g 9/96D 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
1.84512004E+05-1.01841452E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.84512004E+05-1.01841452E-01 1.85257379E+05
DT 6/11D 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
1.79075582E+04-1.01024344E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.79075582E+04-1.01024344E-01 1.86529332E+04
DF
tpis89D 1.F 1. 0. 0.G 200.000 6000.000 1000.
2.77041888E+00 1.41794837E-03-4.55019951E-07 7.01282559E-11-4.01396481E-15
-3.40367561E+04 5.59176838E+00 3.46345459E+00 4.78235017E-04-1.99346477E-06
3.27579374E-09-1.42455699E-12-3.42644279E+04 1.79996365E+00-3.32223542E+04
HD
RUS 89H 1D 1
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.80029834E+00 1.15623360E-03-3.06064442E-07 4.51518392E-11-2.62838877E-15

2.38213151E+02 1.23069947E+00 3.43752369E+00 6.17471555E-04-1.85267846E-06
2.32581486E-09-8.35140695E-13-1.77564616E+01-2.41112115E+00 1.02241948E+03
HD+
j 9/77H 1.D 1.E -1. 0.G 298.150 6000.000 1000.
3.63782858E+00 4.58875734E-04 1.13136423E-07-4.23103495E-11 2.49509008E-15
1.78814567E+05-2.37056371E+00 3.88006790E+00-3.06534290E-03 8.17334271E-06
-6.80432062E-09 1.98627839E-12 1.78941448E+05-2.79172055E+00 1.80021747E+05
HDO
L 5/95H 1D 1O 1
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1

0.27939505E+01 0.33086588E-02-0.10334334E-05 0.15472460E-09-0.87503559E-14

-0.30407527E+05 0.72889151E+01 0.42115416E+01-0.23855882E-02 0.82921720E-05

2
3

-0.71895657E-08 0.22865905E-11-0.30709525E+05 0.40224847E+00-0.29499754E+05

HDO2
L 5/95H 1D 1O 2
0G 200.000 6000.000 1000.

4
1

0.48569842E+01 0.41449474E-02-0.14036401E-05 0.22259619E-09-0.13165755E-13

-0.18651434E+05 0.74277419E-01 0.41089805E+01 0.13881673E-02 0.13185181E-04
-0.18475659E-07 0.76010528E-11-0.18236260E+05 0.50328708E+01-0.16865900E+05
DO2
RUS 89D 1.O 2. 0. 0.G 200.000 6000.000 1000.
4.45573114E+00 2.06607643E-03-5.66117475E-07 7.20169946E-11-3.62843466E-15
-8.10085761E+02 1.63807075E+00 4.02991705E+00-2.78860182E-03 1.84192793E-05
-2.24181681E-08 8.78165227E-12-4.19907996E+02 5.24187832E+00 7.80243694E+02
DO2tpis89D 1.O 2.E 1. 0.G 298.150 6000.000 1000.
4.29044984E+00 2.50134363E-03-9.19563021E-07 1.50697562E-10-9.11412937E-15
-1.41347121E+04 1.92012901E+00 3.09615164E+00 4.31724334E-03 2.64924110E-07
-3.17447130E-09 1.50996609E-12-1.37157166E+04 8.49052499E+00-1.26039310E+04
SD
IU2/03S 1.D 1.
0 0.G 200.000 6000.000 1000.
3.24504866E+00 1.25276603E-03-4.46274222E-07 7.30968355E-11-4.33084799E-15
1.57906172E+04 4.90618519E+00 3.69382042E+00-1.83803156E-03 5.23925510E-06
-3.83522579E-09 8.60488290E-13 1.57961846E+04 3.14078205E+00 1.68548409E+04
DT
T12/10T 1.D 1. 0. 0.G 200.000 6000.000 1000.
2.79388782E+00 1.47388625E-03-4.75784370E-07 7.35939504E-11-4.26710189E-15
-2.57461247E+03 1.68060478E+00 3.47403460E+00 4.31113433E-04-1.90913167E-06
3.43259060E-09-1.56729042E-12-2.78273491E+03-1.98714602E+00-1.73861358E+03
D2 REF ELEMENT RUS 89D 2
0
0
0G 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

2.73068929E+00 1.48004781E-03-4.79314848E-07 7.89496274E-11-4.88380823E-15

-7.95267504E+02 1.64266094E+00 3.49546974E+00 2.58348159E-04-1.31762502E-06
2.42912018E-09-1.05982498E-12-1.04631580E+03-2.51905534E+00 0.00000000E+00
D2+
j 9/77D 2.E -1. 0. 0.G 298.150 6000.000 1000.
3.92368570E+00 2.22864953E-04 1.96265789E-07-5.64256687E-11 3.39718341E-15
1.78913148E+05-3.88393204E+00 3.82876883E+00-3.25946187E-03 1.05345842E-05
-1.02332009E-08 3.41909767E-12 1.79164176E+05-2.37676862E+00 1.80235315E+05
D2j 9/77D 2.E 1. 0. 0.G 298.150 6000.000 1000.
3.83396908E+00 8.21355049E-04-2.61248475E-07 4.43534405E-11-2.74786624E-15
2.70340679E+04-3.26230544E+00 3.25565602E+00 5.02863621E-04 4.26580295E-06
-5.93329687E-09 2.34465550E-12 2.72875414E+04 1.93204603E-01 2.83076358E+04
D2O
g 6/99D 2.O 1. 0. 0.G 200.000 6000.000 1000.
2.94501470E+00 3.54821768E-03-1.20330628E-06 1.90642832E-10-1.12513216E-14
-3.09820676E+04 6.12279719E+00 4.09682717E+00-1.67121258E-03 7.73454843E-06
-6.88015073E-09 2.18930533E-12-3.11758628E+04 7.23653438E-01-2.99729028E+04
D2O2
g 6/99D 2.O 2. 0. 0.G 200.000 6000.000 1000.
5.14099412E+00 4.24770619E-03-1.51625265E-06 2.48828911E-10-1.50545304E-14
-1.92648912E+04-1.82579388E+00 3.99335958E+00 3.03682596E-03 1.02967795E-05
-1.60576667E-08 6.83692371E-12-1.87432656E+04 5.12865282E+00-1.73552019E+04
D2S
g 6/01D 2.S 1. 0. 0.G 200.000 6000.000 1000.
3.98099658E+00 2.99684145E-03-1.08624720E-06 1.81265880E-10-1.10816328E-14
-4.35437761E+03 2.03253673E+00 3.96539676E+00-9.52689119E-04 9.60156793E-06
-9.56853312E-09 3.01603262E-12-4.09459065E+03 3.23907392E+00-2.88730785E+03
E- electron gas g12/98E 1. 0. 0. 0.G 298.150 6000.000 1000.
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-7.45375000E+02-1.17208122E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17208122E+01 0.00000000E+00
F
J 6/82F 1
0
0
0G 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

0.26716339E+01-0.17461853E-03
0.87874123E+04 0.39842568E+01
0.99118537E-08-0.37947152E-11
F+
g 3/97F 1.E
2.68834862E+00-1.76182974E-04
2.11724250E+05 4.27480798E+00
1.10121337E-09-5.56270922E-13

2
3
4
1
2
3
4

0.69066504E-07-0.11953478E-10 0.75236739E-15
0.24196743E+01 0.29392909E-02-0.89212228E-05
0.87573220E+04 0.47468987E+01 0.95483679E+04
-1. 0. 0.G 298.150 6000.000 1000.
6.06940700E-08-8.91530188E-12 5.47552250E-16
3.08421084E+00-9.00062137E-04-1.64599180E-07
2.11599256E+05 2.14597617E+00 2.12479268E+05

FT 5/11F 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
-3.14519350E+04 3.26488271E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-3.14519350E+04 3.26488271E+00-3.07065600E+04
HF
T 2/11F 1.H 1. 0. 0.G 200.000 6000.000 1000.
2.92491143E+00 8.50523032E-04-1.58179777E-07 1.17507204E-11-1.43309132E-16
-3.36352481E+04 4.19018883E+00 3.48137108E+00 2.12245717E-04-6.86359044E-07
8.56185857E-10-2.34581508E-13-3.38607305E+04 1.02579990E+00-3.28178089E+04
HF+
T 2/11F 1.H 1.E -1. 0.G 298.150 6000.000 1000.
2.77955655E+00 1.39743921E-03-4.71211709E-07 7.20123737E-11-3.94205744E-15
1.53352388E+05 5.96795657E+00 3.49081563E+00 2.51785866E-04-1.41527246E-06
2.61525957E-09-1.16873424E-12 1.53125789E+05 2.11588559E+00 1.54169879E+05
HOF
T 5/11H 1.O 1.F 1. 0.G 200.000 6000.000 1000.
4.12528386E+00 2.31519777E-03-7.76666333E-07 1.19549024E-10-6.91728055E-15
-1.19136862E+04 2.89862207E+00 3.92035391E+00-1.39927977E-03 1.39115337E-05
-1.79018174E-08 7.24565658E-12-1.16927573E+04 4.87858424E+00-1.04951464E+04
FO
ATcT/AF 1.O 1. 0. 0.G 200.000 6000.000 1000.
4.10435161E+00 3.22444815E-04-6.01630664E-08-1.10998596E-11 1.61567239E-15
1.20593514E+04 2.35480534E+00 4.34438108E+00-5.37168023E-03 1.77166504E-05
-2.00073120E-08 7.67510992E-12 1.22051341E+04 2.24948929E+00 1.33822679E+04
FO2 O-F-O
T 6/11F 1.O 2. 0. 0.G 200.000 6000.000 1000.
6.49648914E+00 6.38828081E-04-2.77512715E-07 5.02593755E-11-3.24464566E-15
6.03875799E+04-7.76169156E+00 3.29857352E+00 2.70051163E-03 1.70484501E-05
-2.93209810E-08 1.31782650E-11 6.14858410E+04 1.00990981E+01 6.26882402E+04
FO2
F-O-O
T02/97F 1O 2
0
0G 200.000 6000.000 1000.

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

6.04302238E+00 6.92267660E-04-1.41442202E-07
1.03557297E+03-3.85061644E+00 3.13625166E+00
1.50964178E-08-5.01239416E-12 1.73596746E+03
FO2+ F-O-O+
T01/10F 1.O 2.E -1. 0.G
5.27858054E+00 1.70811931E-03-6.56487574E-07
1.42669948E+05-1.20523354E+00 2.93721550E+00
4.11996209E-09-8.55328700E-13 1.43319268E+05
TF Tritium Fluor T 9/10T 1.F 1. 0. 0.G
2.73198591E+00 1.76067635E-03-6.95928687E-07
-3.47478025E+04 6.08770938E+00 3.50678964E+00
2.72266417E-09-1.43371563E-12-3.49574905E+04
F2 REF ELEMENT RUS 89F 2
0
0
0G

1.67666488E-11-1.02129739E-15
1.16477108E-02-1.82583930E-05
1.05579694E+01 3.05490041E+03
298.150 6000.000 1000.
1.10738643E-10-6.83129494E-15
8.50347215E-03-8.27120141E-06
1.08560638E+01 1.44507614E+05
200.000 5000.000 1000.
1.28950349E-10-8.96204898E-15
7.66431313E-05-9.55659445E-07
2.04107053E+00-3.39122743E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

3.86166219E+00 7.88367679E-04-1.81982940E-07-9.17436560E-12 2.65193472E-15

-1.23238655E+03 2.04119869E+00 3.20832415E+00 1.25919179E-03 3.89747979E-06
-7.22184984E-09 3.31837862E-12-1.03425794E+03 5.61903603E+00 0.00000000E+00
F2+
T01/10F 2.E -1. 0. 0.G 298.150 6000.000 1000.
4.12651670E+00 4.22800712E-04-1.46591718E-07 2.48897590E-11-1.54208107E-15
1.81606726E+05 1.60929548E+00 3.96417018E+00-5.99836496E-04 4.03663010E-06
-4.74261121E-09 1.76772080E-12 1.81724007E+05 2.80862307E+00 1.82906389E+05
F2T01/10F 2.E 1. 0. 0.G 298.150 6000.000 1000.
4.41827051E+00 1.22246062E-04-3.47684090E-08 6.02233188E-12-3.78320732E-16
-3.73294360E+04 9.75014306E-01 3.48784155E+00 4.58227546E-03-8.37281229E-06
7.07198423E-09-2.25789677E-12-3.71646606E+04 5.32024141E+00-3.59821565E+04
H2F2
RUS 89H 2F 2
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.65095969E+01 0.19848359E-02-0.46422746E-06
-0.70500916E+05-0.61547561E+01 0.33553129E+01
0.40099889E-07-0.13495484E-10-0.70212768E+05
F2O F-O-F
g 5/99F 2.O 1. 0. 0.G
6.06108975E+00 1.15961203E-03-3.75240266E-07
8.77698718E+02-5.59764248E+00 2.70030207E+00
2.39433049E-09 7.96759423E-13 1.72399199E+03
F2O+ FOF+
T02/11F 2.O 1.E -1. 0.G

2
3
4
1
2
3
4
1

0.49022863E-10-0.18846028E-14
0.22103635E-01-0.43986009E-04
0.72994688E+01-0.68545684E+05
200.000 6000.000 1000.
6.51442886E-11-4.05767505E-15
1.13302499E-02-1.03150938E-05
1.14405456E+01 2.94665591E+03
298.150 6000.000 1000.

5.72649421E+00 1.30308507E-03-5.09917735E-07
1.53932148E+05-3.46948063E+00 2.46499267E+00
4.05495751E-09-3.04762095E-13 1.54794796E+05
F2O- FOFT02/11F 2.O 1.E 1. 0.G
6.77241948E+00 2.39950634E-04-9.56334481E-08
-3.64857855E+04-6.24288238E+00 4.64786379E+00
1.47983449E-08-4.64989941E-12-3.60930403E+04
F2O2 F-O-O-F
ATcT/AF 2.O 2. 0. 0.G
8.65306600E+00 1.38757623E-03-5.45322964E-07
1.04381815E+03-1.69986695E+01 2.14732347E+00
4.05002590E-08-1.28729207E-11 2.37236337E+03
F2O2+
T01/10F 2.O 2.E -1. 0.G
8.22766236E+00 1.81732264E-03-7.12088491E-07
1.52573006E+05-1.45741493E+01 2.83232657E+00
1.35763286E-08-3.02134629E-12 1.53904910E+05
H3F3
RUS 89H 3F 3
0
0G

8.69991767E-11-5.40811283E-15
1.09176990E-02-1.05316345E-05
1.32086040E+01 1.55929814E+05
298.150 6000.000 1000.
1.65134657E-11-1.03511156E-15
1.00535264E-02-1.79176206E-05
3.76538517E+00-3.43916839E+04
200.000 6000.000 1000.
9.33107078E-11-5.81240066E-15
2.93490625E-02-4.95409067E-05
1.42255077E+01 3.95332978E+03
298.150 6000.000 1000.
1.21599547E-10-7.56365239E-15
1.97235817E-02-2.36639582E-05
1.25337218E+01 1.55442353E+05
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.87390503E+01 0.59975373E-02-0.20456662E-05 0.31840506E-09-0.18565610E-13

-0.10935328E+06-0.18233375E+02 0.15442408E+01 0.38576820E-01-0.59195549E-04
0.45635939E-07-0.13570689E-10-0.10801711E+06 0.15744454E+02-0.10628128E+06
H4F4
RUS 89H 4F 4
0
0G 200.000 6000.000 1000.

2
3
4
1

0.12317199E+02 0.79983433E-02-0.27282048E-05 0.42465241E-09-0.24761183E-13

-0.14704897E+06-0.31058240E+02 0.26932762E+01 0.51626337E-01-0.79360527E-04
0.61278889E-07-0.18250746E-10-0.14526330E+06 0.14381384E+02-0.14275433E+06
H5F5
RUS 89H 5F 5
0
0G 200.000 6000.000 1000.

2
3
4
1

0.15895341E+02 0.99991630E-02-0.34107496E-05 0.53090070E-09-0.30956799E-13

-0.18474466E+06-0.44099390E+02 0.38423046E+01 0.64675877E-01-0.99525494E-04
0.76921762E-07-0.22930752E-10-0.18250949E+06 0.12802019E+02-0.17922738E+06
H6F6
RUS 89H 6F 6
0
0G 200.000 6000.000 1000.

2
3
4
1

0.19464060E+02 0.11926891E-01-0.40493043E-05 0.62823170E-09-0.36546130E-13

-0.22389232E+06-0.56827093E+02 0.47664477E+01 0.78603132E-01-0.12115664E-03
0.93614852E-07-0.27894457E-10-0.22117213E+06 0.12546784E+02-0.21715593E+06
H7F7
RUS 89H 7F 7
0
0G 200.000 6000.000 1000.

2
3
4
1

0.23051635E+02 0.14000785E-01-0.47758323E-05 0.74339634E-09-0.43347992E-13

-0.26049687E+06-0.70563434E+02 0.61403336E+01 0.90775247E-01-0.13985636E-03
0.10820867E-06-0.32291248E-10-0.25736269E+06 0.92617199E+01-0.25253430E+06
Fe(a)
j 3/78FE 1. 0. 0. 0.C 200.000 1042.000 1000.
2.49976428E+03-1.16490954E+00-1.03782535E-02 1.42287373E-05-5.17900729E-09
-9.76363491E+05-1.43538737E+04 2.41337476E+00-1.57780742E-03 2.14701339E-05
-3.80171437E-08 2.20426984E-11-7.74380998E+02-1.06560296E+01 0.00000000E+00
Fe(a)
j 3/78FE 1. 0. 0. 0.C 1042.000 1184.000 1042.
6.59677950E+02-1.14058063E+00 4.96306304E-04 0.00000000E+00 0.00000000E+00
-2.52106502E+05-3.65664764E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Fe(c)
j 3/78FE 1. 0. 0. 0.C 1184.000 1665.000 1184.
6.09848471E+01-1.60872210E-01 1.68293768E-04-7.74215394E-08 1.33031450E-11
-1.65260930E+04-3.13575125E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Fe(d)
j 3/78FE 1. 0. 0. 0.C 1665.000 1809.000 1665.
-4.35751813E+02 7.68221808E-01-4.46742819E-04 8.66767745E-08 0.00000000E+00
1.87860061E+05 2.44971806E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Fe(L)
j 3/78FE 1. 0. 0. 0.C 1809.000 6000.000 1809.
5.53538332E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.27430308E+03-2.94772428E+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

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

Fe

J 3/78FE 1

3.26197970E+00-1.05582533E-03
4.90969873E+04 3.52443894E+00
2.80917854E-08-1.01219824E-11
Fe+
J 6/84FE 1E

0G

200.000 6000.000 1000.

5.92906998E-07-1.07189455E-10 7.48064402E-15
1.70744428E+00 1.06339224E-02-2.76118171E-05
4.91843725E+04 9.80811099E+00 4.99728787E+04
-1
0
0G 298.150 6000.000 1000.

2
3
4
1

3.33602399E+00-2.72549262E-04 8.05440344E-09 1.51229089E-11-1.43376595E-15

1.41036455E+05 2.86476968E+00 2.76418106E+00 2.86948238E-03-7.61235651E-06
8.18183334E-09-3.11792199E-12 1.41159039E+05 5.53997981E+00 1.42058161E+05
FeJ 6/84FE 1E 1
0
0G 298.150 6000.000 1000.

2
3
4
1

3.36310586E+00-8.29375042E-04 3.12426241E-07-5.20068355E-11 3.17875241E-15

4.63564307E+04 2.76802421E+00 1.52174510E+00 9.79673193E-03-2.11078670E-05
1.84820903E-08-5.89537134E-12 4.65710215E+04 1.08683385E+01 4.73074180E+04
Fe(CO)5(L)
J 3/78FE 1.C 5.O 5. 0.C 253.100 6000.000 1000.
2.81177121E+01 3.86348930E-10-1.88888088E-13 3.67496171E-17-2.48986565E-21
-1.00522267E+05-1.19662450E+02 2.81177123E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.00522267E+05-1.19662451E+02-9.21389715E+04
Fe(CO)5
J 3/78FE 1.C 5.O 5. 0.G 200.000 6000.000 1000.
2.18145410E+01 8.88688007E-03-3.33886265E-06 5.57091732E-10-3.41061766E-14
-9.50756707E+04-7.55144511E+01 1.32843796E+00 1.14540622E-01-2.24439904E-04
2.11015118E-07-7.45587291E-11-9.14256731E+04 1.93737949E+01-8.75397348E+04
FeCL
J 6/65FE 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.66921962E+00 1.72521402E-04-5.96736360E-08 8.54055653E-12-4.03422182E-16
2.87977597E+04 4.32392405E+00 3.88408202E+00 3.59784142E-03-4.59980971E-06
1.84069144E-09 6.73993479E-14 2.89120177E+04 7.96454282E+00 3.01929999E+04
FeCL2(S)
J12/70FE 1.CL 2. 0. 0.S 200.000 950.000 950.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.21718186E+00 2.56106805E-02-5.59550989E-05
5.70204777E-08-2.14761206E-11-4.34148273E+04-2.11498424E+01-4.11128257E+04
FeCL2(L)
J12/70FE 1.CL 2. 0. 0.L 950.000 6000.000 1000.
1.22885173E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-4.11068309E+04-5.31855134E+01 1.22885173E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.11068309E+04-5.31855134E+01-4.11128257E+04
FeCL2
J12/70FE 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.73555186E+00 9.41898017E-04-1.91009701E-07 5.37000525E-12 9.11510591E-16
-1.89631071E+04-2.57814821E+00 4.37788191E+00 1.59613806E-02-3.32184876E-05
3.11438812E-08-1.07719344E-11-1.87360778E+04 7.51602293E+00-1.69584016E+04
FeCL3(s)
J 6/65FE 1CL 3
0
0S 200.000 577.000 577.

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

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00-7.39556855E+00 2.02608434E-01-8.44505923E-04
1.59286602E-06-1.07989321E-09-5.00144664E+04 2.44450935E+01-4.80371062E+04
FeCL3(L)
g12/00FE 1.CL 3. 0. 0.C 577.000 6000.000 1000.
1.61029333E+01 3.43636113E-11-1.87252424E-14 3.81236460E-18-2.64488880E-22
-4.84919708E+04-6.71135031E+01 1.61029333E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.84919708E+04-6.71135032E+01-4.80169343E+04
FeCL3
J 6/65FE 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.74444368E+00 2.71085376E-04-1.08390868E-07 1.87561036E-11-1.17735544E-15
-3.34169439E+04-1.43408488E+01 5.63604316E+00 2.40655220E-02-5.25777878E-05
5.10125098E-08-1.82115702E-11-3.28223226E+04 4.03391879E+00-3.04446083E+04
Fe.947O(S)
g11/00FE 1.O 1. 0. 0.C 298.150 1652.000 1000.
1.81588527E+00 1.70742829E-02-2.39919190E-05 1.53690046E-08-3.53442390E-12
-3.30239565E+04-7.30740514E+00 3.68765953E+00 1.09133433E-02-1.61179493E-05
1.06449256E-08-2.39514915E-12-3.34867527E+04-1.67233345E+01-3.20247086E+04
Fe.947O(L)
g11/00FE 1.O 1. 0. 0.C 1652.000 6000.000 1652.
8.14707782E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.25505097E+04-3.99550101E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.20247086E+04

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4

FeOCL(cr)
g12/00FE 1.O 1.CL 1. 0.C 200.000 700.000 700.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.03656312E-01 5.64562627E-02-1.48055351E-04
1.83404894E-07-8.30960662E-11-5.11354132E+04-5.21892461E+00-4.94309731E+04
FeO
J 9/66FE 1.O 1. 0. 0.G 200.000 6000.000 1000.
4.30997253E+00 6.81486661E-05 3.94717434E-08-1.35505550E-12-4.52203806E-16
2.87876176E+04 4.24936490E+00 3.15485025E+00 1.79555631E-03 2.46261074E-06
-5.81269997E-09 2.81546834E-12 2.91609752E+04 1.05228246E+01 3.01929999E+04
Fe(OH)2(S)
J 6/66FE 1.O 2.H 2. 0.S 298.150 1500.000 1000.
1.39522810E+00 3.34248465E-02-2.98872329E-05 1.14558468E-08-1.55125699E-12
-7.02564301E+04-5.03438275E+00 1.00565014E+01 4.69162464E-03 3.47323026E-06
-3.37015619E-09-1.37686850E-14-7.22722439E+04-4.82537201E+01-6.90413506E+04
Fe(OH)2
J12/66FE 1O 2H 2
0G 200.000 6000.000 1000.

1
2
3
4
1
2
3
4
1
2
3
4
1

8.96262012E+00 4.20137342E-03-1.61017443E-06 2.68347076E-10-1.63497305E-14

-4.27994358E+04-1.86912367E+01-1.67667734E+00 6.16931464E-02-1.20738995E-04
1.09814026E-07-3.72856831E-11-4.11289708E+04 2.96771710E+01-3.97541166E+04
Fe(OH)3(S)
J 6/66FE 1.O 3.H 3. 0.S 298.150 1500.000 1000.
5.96084886E+00 2.66505535E-02-1.69794004E-05 4.63876075E-09-4.45226333E-13
-1.02955976E+05-2.86238270E+01 3.18334831E+00 4.13173153E-02-4.38046028E-05
2.52042817E-08-6.07480618E-12-1.02585587E+05-1.61394722E+01-1.00140116E+05
FeS(a)
g11/00FE 1.S 1. 0. 0.S 200.000 411.000 411.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.33577313E-01 6.35866681E-03 2.85263284E-04
-1.41433834E-06 1.98384638E-09-1.31140233E+04-2.35495284E+00-1.19815888E+04
FeS(b)
g11/00FE 1.S 1. 0. 0.S 411.000 598.000 598.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.73080915E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.44576538E+04-4.22753069E+01-1.19815888E+04
FeS(c)
g11/00FE 1.S 1. 0. 0.S 598.000 1465.000 1000.
1.03621730E+01-7.76171777E-03 4.75023831E-06-2.74497850E-10 6.44425590E-14
-1.43283763E+04-4.88159394E+01 1.03771967E+01-7.92718896E-03 5.21202025E-06
-7.65447343E-10 2.44057681E-13-1.43277773E+04-4.88663926E+01-1.19815888E+04
FeS(L)
g11/00FE 1.S 1. 0. 0.L 1465.000 6000.000 1465.
7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-9.92603536E+03-3.21558082E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.19815888E+04
FeS(G)
B /89FE 1S 1
0
0G 298.150 3000.000 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

4.14494627E+00 7.05834738E-04-5.16986528E-07 1.86466769E-10-2.22683845E-14

4.33002296E+04 6.46991922E+00 2.90286012E+00 6.65546290E-03-1.14989921E-05
9.33240931E-09-2.89374741E-12 4.35159803E+04 1.22605433E+01 4.45927661E+04
FeSO4(S)
J 6/66FE 1.S 1.O 4. 0.S 200.000 2000.000 1000.
1.13772152E+01 1.42498172E-02-1.01197684E-05 3.69418685E-09-5.16859481E-13
-1.16093793E+05-5.51857488E+01 1.36573003E+00 5.29861636E-02-7.03485667E-05
4.90952023E-08-1.44139378E-11-1.13945053E+05-6.31020849E+00-1.11714100E+05
FeS2(S)
J 9/77FE 1.S 2. 0. 0.S 200.000 1400.000 1000.
7.06031372E+00 1.86237878E-03 2.91044279E-06-2.69341133E-09 7.60145016E-13
-2.27630811E+04-3.43968491E+01-1.35611003E+00 5.58146136E-02-1.18087907E-04
1.13052558E-07-3.95232861E-11-2.18697977E+04 1.77755432E+00-2.06318833E+04
Fe2CL4
J12/70FE 2.CL 4. 0. 0.G 200.000 6000.000 1000.
1.51255252E+01 1.05946220E-03-2.38211243E-07 1.35602124E-11 3.96431775E-16
-5.64114605E+04-3.05943112E+01 1.03725766E+01 3.08574085E-02-6.72054772E-05
6.50145501E-08-2.30783252E-11-5.58695663E+04-9.97373501E+00-5.18816382E+04
Fe2CL6
J 6/65FE 2CL 6
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

2.15645031E+01 4.62349015E-04-1.84952078E-07 3.20143043E-11-2.01002737E-15

-8.52432375E+04-5.86538185E+01 1.42211808E+01 4.35485968E-02-9.60390188E-05
9.37463081E-08-3.36051626E-11-8.41996265E+04-2.59244694E+01-7.87030865E+04
Fe2O3(S) Solid-A B /89FE 2O 3
0
0S 298.150 960.000 960.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 1.52218166E-01 6.70757040E-02-1.12860954E-04
9.93356662E-08-3.27580975E-11-1.01344092E+05-6.15024507E+00-9.91336832E+04
Fe2O3(S)
g 1/01FE 2.O 3. 0. 0.S 960.000 1800.000 1000.
1.65731962E+01 1.72136540E-03-1.92396010E-06 9.30825106E-10-1.66903100E-13
-1.04043235E+05-8.50919728E+01 1.72604275E+01-1.25903995E-04 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.04248826E+05-8.86853598E+01-9.91336832E+04
Fe2O3(S)
g 1/01FE 2.O 3. 0. 0.S 1800.000 6000.000 1800.
1.71143988E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.04156858E+05-8.77954339E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.91336832E+04
Fe2(SO4)3(S)
J 6/66FE 2.S 3.O 12. 0.S 298.150 2000.000 1000.
3.21679782E+01 3.18255291E-02-2.12063146E-05 7.43283219E-09-1.00125753E-12
-3.22888197E+05-1.58295305E+02 8.82508157E+00 9.99476078E-02-8.19719679E-05
1.74026812E-08 5.01536464E-12-3.17046908E+05-3.96149780E+01-3.10660809E+05
Fe3C (S) Solid-A B /89C 1FE 3
0
0S 298.150 485.000 485.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 9.68770665E+00 1.04155445E-02-9.03325722E-07
7.59127519E-10 0.00000000E+00-3.25545652E+02-4.56881802E+01 3.01929999E+03
Fe3C (S) Solid-B B /89C 1FE 3
0
0S 485.000 1500.000 1000.

2
3
4
1

1.29117933E+01 1.45677470E-03 5.11471347E-08-2.03130285E-11 2.64589235E-15

-1.62949142E+01-5.96219813E+01 1.28970825E+01 1.48707284E-03 3.83705751E-08
-2.70661902E-11 6.58822517E-15-1.15745541E+01-5.95430074E+01 3.01929999E+03
Fe3C (L) Liquid B /89C 1FE 3
0
0L 1500.000 2000.000 1500.

2
3
4
1

1.46661913E+01-1.66080339E-04 1.41368457E-07-5.33048944E-11 7.51357777E-15

5.30022441E+03-6.59621815E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.01929999E+03
Fe3O4(S) Solid-A B /89FE 3O 4
0
0S 298.150 850.000 850.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 4.84450959E+00 4.39051578E-02 5.24676763E-05
-2.20801809E-07 1.74856371E-10-1.38015344E+05-2.38418082E+01-1.34509791E+05
Fe3O4(S) Solid-B g 1/01FE 3.O 4. 0. 0.S 850.000 1870.000 1000.
8.42362953E+01-1.35489942E-01 1.09817004E-04-3.87847180E-08 5.22775385E-12
-1.61060501E+05-4.42636234E+02 8.01656571E+01-9.93203597E-02 4.41610956E-05
0.00000000E+00 0.00000000E+00-1.61839980E+05-4.29480191E+02-1.34509815E+05
Fe3O4(L) Liquid g 1/01FE 3.O 4. 0. 0.L 1870.000 6000.000 1870.
2.41544000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.24286041E+05-1.11032727E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.34509815E+05
Ge(S) REF ELEMENT tpis91GE 1. 0. 0. 0.S 200.000 1211.400 400.
6.39120016E+01-3.93970323E-01 8.38185215E-04-7.33466529E-07 2.27921174E-10
-6.90746837E+03-2.69877028E+02 2.69625116E-01 2.07261032E-02-5.84223548E-05
5.79975956E-08 0.00000000E+00-6.00036957E+02-1.89215352E+00 0.00000000E+00
Ge(L) REF ELEMENT tpis91GE 1. 0. 0. 0.L 1211.400 6000.000 1211.4
3.31949808E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.27899339E+03-1.18613568E+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
Ge
g 3/99GE 1. 0. 0. 0.G 200.000 6000.000 1000.
4.09543586E+00-1.66977253E-03 7.42686403E-07-1.36626201E-10 8.89093239E-15
4.31784951E+04-2.48944874E+00 8.21613440E-01 2.06600188E-02-4.98247193E-05
4.81698319E-08-1.67861304E-11 4.34256135E+04 1.11758295E+01 4.42359201E+04
Geg 3/99GE 1.E 1. 0. 0.G 298.150 6000.000 1000.
2.54660276E+00-5.00475156E-05 2.01656003E-08-3.50670292E-12 2.20879726E-16
2.87730229E+04 7.29129922E+00 3.18031178E+00-3.16004314E-03 5.93597664E-06
-5.07866472E-09 1.63585446E-12 2.86640374E+04 4.34869344E+00 2.95149732E+04

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

GeBr
RUS 91GE 1.BR 1. 0. 0.G 200.000 6000.000 1000.
5.37334408E+00-6.76936973E-04 2.44834869E-07-3.17858430E-11 1.25231490E-15
1.48281157E+04 2.07006807E-01 3.55872665E+00 3.55692441E-03-5.33454710E-07
-4.21585176E-09 2.54436386E-12 1.53226264E+04 9.65613413E+00 1.65299120E+04
GeBr2
RUS 91GE 1.BR 2. 0. 0.G 200.000 6000.000 1000.
6.88516604E+00 1.21917413E-04-4.87714621E-08 8.44224690E-12-5.30054609E-16
-9.41426303E+03-9.38759565E-01 4.95506908E+00 1.14288300E-02-2.51749286E-05
2.45541548E-08-8.79690109E-12-9.13939058E+03 7.66723245E+00-7.33210941E+03
GeBr3
RUS 91GE 1.BR 3. 0. 0.G 200.000 6000.000 1000.
9.76493341E+00 2.49387982E-04-9.97238821E-08 1.72573376E-11-1.08331733E-15
-1.72888982E+04-1.21585258E+01 5.95663141E+00 2.23501022E-02-4.89008509E-05
4.74893514E-08-1.69644626E-11-1.67392586E+04 4.86495514E+00-1.43160942E+04
GeBr4
RUS 91GE 1.BR 4. 0. 0.G 200.000 6000.000 1000.
1.26993588E+01 3.18891973E-04-1.27501775E-07 2.20626094E-11-1.38489060E-15
-3.88643283E+04-2.49634414E+01 7.87919568E+00 2.82172586E-02-6.16193016E-05
5.97669067E-08-2.13326327E-11-3.81660434E+04-3.40153686E+00-3.49990559E+04
GeCL
RUS 91GE 1.CL 1. 0. 0.G 200.000 6000.000 1000.
5.17762971E+00-4.66039986E-04 1.42197756E-07-1.05389955E-11 6.01746946E-17
6.69935596E+03 5.74624469E-03 2.72444852E+00 8.95175345E-03-1.25463066E-05
6.75349002E-09-1.04007672E-12 7.19016201E+03 1.18835382E+01 8.30234313E+03
GeCL2
singlet A 1/05GE 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.79351478E+00 2.18561190E-04-8.72823862E-08 1.50910985E-11-9.46763902E-16
-2.21563223E+04-3.25039811E+00 3.84255008E+00 1.67529188E-02-3.57118572E-05
3.40926252E-08-1.20372990E-11-2.17097912E+04 1.00619837E+01-2.00733417E+04
GeCL2
triplet A 1/05GE 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.81293089E+00 1.98046120E-04-7.90981674E-08 1.36770236E-11-8.58091771E-16
1.02206003E+04-1.95991296E+00 4.11512740E+00 1.53508236E-02-3.27831640E-05
3.13344673E-08-1.10725565E-11 1.06275124E+04 1.02027699E+01 1.23037918E+04
GeCL3
A 1/05GE 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.66739396E+00 3.52083734E-04-1.40609944E-07 2.43120518E-11-1.52528179E-15
-3.11661085E+04-1.46964485E+01 4.87749855E+00 2.72689732E-02-5.82615423E-05
5.57079208E-08-1.96911957E-11-3.04439818E+04 6.89576825E+00-2.81916794E+04
GeCL4
A 1/05GE 1.CL 4. 0. 0.G 200.000 6000.000 1000.
1.24258326E+01 6.06654290E-04-2.42012844E-07 4.18147899E-11-2.62205604E-15
-6.40524947E+04-2.93922591E+01 4.88842695E+00 4.18964270E-02-8.77843613E-05
8.28593113E-08-2.90301372E-11-6.28780637E+04 4.80674244E+00-6.01839435E+04
GeH3Cl
A 1/05GE 1.H 3.CL 1. 0.G 200.000 6000.000 1000.
7.05170839E+00 5.69805692E-03-2.14367790E-06 3.56659527E-10-2.17964076E-14
4.17257822E+03-1.06064602E+01 1.12153499E+00 2.60156187E-02-3.16506126E-05
2.16972347E-08-6.24282523E-12 5.68867761E+03 1.92353641E+01 6.93967534E+03
GeH4
A 1/05GE 1.H 4. 0. 0.G 200.000 6000.000 1000.
5.41474159E+00 7.24155154E-03-2.71818301E-06 4.51535021E-10-2.75635275E-14
8.46356611E+03-7.83419271E+00 2.54992789E+00 7.13885765E-03 1.43758337E-05
-2.33592977E-08 9.65676013E-12 9.69756465E+03 9.02678812E+00 1.08605318E+04
H
L 6/94H 1
0
0
0G 200.000 6000.000 1000.

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

0.25000000E+01 0.00000000E+00
0.25473660E+05-0.44668285E+00
0.00000000E+00 0.00000000E+00
H+
g10/00H 1.E
2.50000000E+00 0.00000000E+00
1.84021488E+05-1.14064664E+00
0.00000000E+00 0.00000000E+00
HL/7/88H 1E

0.00000000E+00 0.00000000E+00 0.00000000E+00

0.25000000E+01 0.00000000E+00 0.00000000E+00
0.25473660E+05-0.44668285E+00 0.26219035E+05
-1. 0. 0.G 298.150 6000.000 1000.
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E+00 0.00000000E+00 0.00000000E+00
1.84021488E+05-1.14064664E+00 1.84766863E+05
1
0
0G 298.150 6000.000 1000.

2
3
4
1
2
3
4
1

0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.15976167E+05-0.11390139E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.15976167E+05-0.11390139E+01 0.16721542E+05
HI
j 9/61H 1.I 1. 0. 0.G 200.000 6000.000 1000.
2.97348457E+00 1.43564535E-03-5.02266380E-07 8.15769578E-11-4.90179013E-15

2
3
4
1
2

2.25405142E+03 7.52526168E+00 3.55499590E+00-3.48919962E-04 2.02666229E-07

1.78572096E-09-1.21092442E-12 2.14501374E+03 4.67388039E+00 3.19417500E+03
HNO
ATcT/AH 1.N 1.O 1. 0.G 200.000 6000.000 1000.
3.16598124E+00 2.99958892E-03-3.94376786E-07-3.85344089E-11 7.07602668E-15
1.17726311E+04 7.64511172E+00 4.53525574E+00-5.68543377E-03 1.85198540E-05
-1.71881225E-08 5.55818157E-12 1.16183003E+04 1.74315886E+00 1.28500657E+04
HNO2 equil ATcT T 9/11H 1.N 1.O 2. 0.G 200.000 6000.000 1000.
5.79182717E+00 3.65162554E-03-1.29293390E-06 2.06892796E-10-1.23154749E-14
-1.15953895E+04-4.05538852E+00 3.21415915E+00 8.12778066E-03 1.65998916E-06
-9.52814708E-09 4.87131424E-12-1.07830727E+04 9.82200056E+00-9.46538040E+03
HNO2+ trans & eq T 9/11N 1.H 1.O 2.E -1.G 298.150 6000.000 1000.
5.24760858E+00 4.19307047E-03-1.50045808E-06 2.41771194E-10-1.44597000E-14
1.16280757E+05-1.49151949E+00 2.40360893E+00 1.12705764E-02-6.80415913E-06
6.19823094E-10 6.77683221E-13 1.17120962E+05 1.34294258E+01 1.18279971E+05
HNO2- trans
H T 9/11N 1.H 1.O 2.E 1.G 298.150 6000.000 1000.
6.66427899E+00 2.71998052E-03-9.22656612E-07 1.43322822E-10-8.35348067E-15
-1.63040662E+04-6.42100983E+00 3.97342750E+00 1.26098417E-02-1.53211438E-05
9.93126697E-09-2.59682007E-12-1.56879423E+04 6.86058484E+00-1.40597582E+04
HNO2+ cis
HF2 T 9/11N 1.H 1.O 2.E -1.G 298.150 6000.000 1000.
5.24582502E+00 4.24855501E-03-1.53231769E-06 2.48152617E-10-1.48917039E-14
1.20041421E+05-1.39823352E+00 2.63705708E+00 1.02578309E-02-5.14296401E-06
-5.04116059E-10 9.47515288E-13 1.20844686E+05 1.24286986E+01 1.22040866E+05
HNO2- cis
HF2 T 9/11N 1.H 1.O 2.E 1.G 298.150 6000.000 1000.
6.53436154E+00 2.86426741E-03-9.81472905E-07 1.53594828E-10-9.00146635E-15
-1.65049529E+04-6.52571327E+00 3.45830510E+00 1.35051575E-02-1.53061676E-05
9.02455819E-09-2.12010378E-12-1.57699636E+04 8.81517689E+00-1.42570037E+04
HNO3
T 8/03H 1.N 1.O 3. 0.G 200.000 6000.000 1000.
8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14
-1.93138183E+04-1.62616537E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06
-6.06113827E-09 4.65236978E-12-1.74198909E+04 1.71839838E+01-1.61524852E+04
HNO3+
T 3/10N 1.H 1.O 3.E -1.G 298.150 6000.000 1000.
8.06529009E+00 3.96593251E-03-1.43322652E-06 2.32588449E-10-1.39834751E-14
1.20456489E+05-1.38133738E+01 6.96074695E-01 3.08976457E-02-4.05429233E-05
2.68504727E-08-7.08466882E-12 1.22156079E+05 2.26095412E+01 1.23428440E+05
OH HYDROXYL RADI IU3/03O 1.H 1. 0. 0.G 200.000 6000.000 1000.
2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15
3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06
-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03
OH A 2Sigma+
ATcT AO 1.H 1. 0. 0.G 200.000 6000.000 1000.
2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15
5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06
3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04
OH+
g 4/02O 1.H 1.E -1. 0.G 298.150 6000.000 1000.
2.68358996E+00 1.57006435E-03-5.39972815E-07 9.37643877E-11-5.70068067E-15
1.55479296E+05 6.44375894E+00 3.50502572E+00 2.41313747E-04-1.42200948E-06
2.64780232E-09-1.17038711E-12 1.55210676E+05 1.97907627E+00 1.56258541E+05
OHg 4/02O 1.H 1.E 1. 0.G 298.150 6000.000 1000.
2.80023747E+00 1.13380509E-03-2.99666184E-07 4.01911483E-11-1.78988913E-15
-1.82535298E+04 4.69394620E+00 3.43126659E+00 6.31146866E-04-1.92914359E-06
2.40618712E-09-8.66679361E-13-1.85085918E+04 1.07990541E+00-1.74702052E+04
HO2
T 1/09H 1.O 2. 0. 0.G 200.000 5000.000 1000.
4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16
3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05
-2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03
HO2+
T 1/09H 1.O 2.E -1. 0.G 298.150 6000.000 1000.
2.61927890E+00 3.74495245E-03-1.30616559E-06 2.06342719E-10-1.21550489E-14
1.33063392E+05 1.12351315E+01 4.32344373E+00-2.93184398E-03 8.03565207E-06
-5.35863005E-09 1.18363166E-12 1.32735772E+05 3.02510978E+00 1.33955459E+05
HO2T 1/09H 1.O 2.E 1. 0.G 298.150 6000.000 1000.
4.53529420E+00 1.83607312E-03-5.79594657E-07 8.51740254E-11-4.75699028E-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

-1.32514473E+04 7.06885661E-01 2.60645624E+00 9.25165669E-03-1.11732930E-05

6.67131138E-09-1.48394160E-12-1.28498658E+04 1.00865089E+01-1.17477759E+04
HO3
HOOO
T 9/11H 1.O 3. 0. 0.G 200.000 6000.000 1000.
6.37184160E+00 3.02682377E-03-1.04429136E-06 1.64230518E-10-9.65926364E-15
4.78259421E+03-5.67980672E+00 3.59501989E+00 1.08250283E-02-7.97194840E-06
1.40601775E-09 6.54827746E-13 5.52618847E+03 8.58737131E+00 7.01183834E+03
HO3+ equil HOOO T 9/11H 1.O 3.E -1. 0.G 298.150 6000.000 1000.
5.65929111E+00 3.82380257E-03-1.36722955E-06 2.20213409E-10-1.31675200E-14
1.26290303E+05-4.00919287E+00 2.10504318E+00 1.44860721E-02-1.33230637E-05
6.04302861E-09-9.88170162E-13 1.27237991E+05 1.41611418E+01 1.28403237E+05
HPO
T10/10H 1.P 1.O 1. 0.G 200.000 6000.000 1000.
4.37304891E+00 2.64281390E-03-1.05664065E-06 1.87785142E-10-1.17888051E-14
-8.45166962E+03 2.24317064E+00 4.13953017E+00-3.75644462E-03 2.10092493E-05
-2.45887613E-08 9.33164494E-12-8.04836841E+03 5.14556489E+00-6.83970072E+03
SH
IU2/03S 1.H 1. 0. 0.G 200.000 6000.000 1000.
3.03153027E+00 1.25805252E-03-4.05524133E-07 6.19648110E-11-3.50862111E-15
1.62059674E+04 6.15022140E+00 3.68466877E+00 3.24608824E-03-1.28635079E-05
1.69512196E-08-7.07595387E-12 1.59036477E+04 2.01781634E+00 1.70629418E+04
S-OH
T04/07S 1.O 1.H 1. 0.G 200.000 6000.000 1000.
4.37246017E+00 2.01398865E-03-6.50854476E-07 9.74413078E-11-5.52225169E-15
-2.28578181E+03 3.13657231E+00 3.69440567E+00 3.94327613E-04 1.10155102E-05
-1.63102588E-08 7.03352877E-12-1.99257018E+03 7.31635620E+00-8.05146665E+02
HSO
T04/07H 1.S 1.O 1. 0.G 200.000 6000.000 1000.
4.34724125E+00 2.53372236E-03-9.51430950E-07 1.58095446E-10-9.65294637E-15
-4.20893834E+03 3.15887502E+00 4.13565093E+00-3.69243127E-03 2.05169784E-05
-2.40530656E-08 9.17084270E-12-3.82371653E+03 5.88770120E+00-2.61672666E+03
HSO2 HO-SO
T09/10H 1.S 1.O 2. 0.G 200.000 6000.000 1000.
6.39567250E+00 2.56431561E-03-8.77532890E-07 1.37134534E-10-8.02657284E-15
-3.05367263E+04-3.62679572E+00 3.73732792E+00 9.30978241E-03-3.85404197E-06
-4.07782859E-09 3.09632341E-12-2.98260746E+04 1.01080861E+01-2.83386465E+04
HSO3 HO-SO2
T10/10H 1.S 1.O 3. 0.G 200.000 6000.000 1000.
8.19420431E+00 3.77828016E-03-1.34903219E-06 2.17197023E-10-1.29874848E-14
-4.55013223E+04-1.23824851E+01 3.18471474E+00 1.92277645E-02-1.85975873E-05
7.95502482E-09-9.42254910E-13-4.42156599E+04 1.30496771E+01-4.25605559E+04
HS2 anharmonic
T 3/03H 1.S 2. 0. 0.G 200.000 6000.000 1000.
4.75155728E+00 2.15521745E-03-7.39343908E-07 1.22229939E-10-7.35968292E-15
1.08214337E+04 2.68990027E+00 2.96279116E+00 8.56185025E-03-9.91987786E-06
6.19874244E-09-1.52120491E-12 1.12507023E+04 1.15828502E+01 1.24384961E+04
HS2 RRHO
T 4/02H 1.S 2. 0. 0.G 200.000 6000.000 1000.
5.00284875E+00 1.53333839E-03-3.71725630E-07 4.12310396E-11-1.83712860E-15
5.09462277E+04 1.36789719E+00 2.96323558E+00 8.55501824E-03-1.00388287E-05
6.25269399E-09-1.52826367E-12 5.14497883E+04 1.15800366E+01 1.25804170E+04
HT
T12/10H 1.T 1. 0. 0.G 200.000 6000.000 1000.
2.79693610E+00 1.18962830E-03-3.18042550E-07 4.17872114E-11-2.10427412E-15
-2.81005125E+03 1.34027245E+00 3.47204006E+00 3.67598594E-04-1.34591192E-06
1.94294014E-09-7.28462078E-13-3.06153390E+03-2.43934426E+00-2.01840205E+03
H2 REF ELEMENT
tpis78H 2. 0. 0. 0.G 200.000 6000.000 1000.
2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16
-8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00
H2+
ATcT AH 2.E -1. 0. 0.G 298.150 6000.000 1000.
3.44204765E+00 5.99083239E-04 6.69133685E-08-3.43574373E-11 1.97626599E-15
1.78650236E+05-2.79499055E+00 3.77256072E+00-1.95746590E-03 4.54812047E-06
-2.82152141E-09 5.33969209E-13 1.78694654E+05-3.96609192E+00 1.79767298E+05
H2T 6/11H 2.E 1. 0. 0.G 298.150 6000.000 1000.
3.40072998E+00 1.22004328E-03-4.06414052E-07 6.80314959E-11-4.17465925E-15
3.63540686E+04-2.57670491E+00 3.85126262E+00-3.27127096E-03 1.02690516E-05
-9.78949616E-09 3.21866890E-12 3.64105177E+04-4.05516105E+00 3.74862740E+04
H2O(cr)
T 8/11H 2.O 1. 0. 0.C 200.000 273.150 273.15
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

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

0.00000000E+00 0.00000000E+00 5.29678401E+00-6.75749983E-02 5.16942578E-04

-1.43853493E-06 1.52564933E-09-3.62266559E+04-1.79220573E+01-3.59742186E+04
H2O(L)
L 8/89H 2O 1
0
0L 273.150 600.000 600.

3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 7.25575005E+01-6.62445402E-01 2.56198746E-03
-4.36591923E-06 2.78178981E-09-4.18865499E+04-2.88280137E+02-3.43772513E+04
H2O
L 5/89H 2O 1
0
0G 200.000 6000.000 1000.

2
3
4
1

0.26770389E+01
-0.29885894E+05
-0.54879269E-08
H2O+
3.31570445E+00
1.17017475E+05
-4.40027838E-09
H2O2(L)

0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14
0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05
0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05
ATcT AH 2.O 1.E -1. 0.G 298.150 6000.000 1000.
2.10648746E-03-3.76341515E-07 3.47525972E-11-1.70335643E-15
4.03220514E+00 4.02465912E+00-1.08851414E-03 5.13576558E-06
1.40726746E-12 1.16895616E+05 6.99968812E-01 1.18084529E+05
RUS/89H 2O 2
0
0L 272.740 6000.000 1000.

2
3
4
1
2
3
4
1

1.07426738E+01 1.64789013E-06-7.92451706E-10 1.53610575E-13-1.04359108E-17

-2.57871325E+04-4.80251356E+01 1.07394015E+01 2.99630938E-05-7.13210384E-08
7.09751854E-11-2.53463009E-14-2.57871465E+04-4.80128553E+01-2.25843640E+04
H2O2
T 8/03H 2.O 2. 0. 0.G 200.000 6000.000 1000.
4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14
-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05
-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04
H2O2+
T 1/09H 2.O 2.E -1. 0.G 298.150 6000.000 1000.
3.57089319E+00 4.88184548E-03-1.66240667E-06 2.58528318E-10-1.50671348E-14
1.06306126E+05 7.36900104E+00 4.63119386E+00-4.17240934E-03 2.01315421E-05
-2.08221313E-08 7.26559793E-12 1.06322335E+05 3.40870426E+00 1.07657817E+05
HOOOH
T 6/11H 2.O 3. 0. 0.G 200.000 6000.000 1000.
6.82365597E+00 4.98101255E-03-1.67543271E-06 2.58625970E-10-1.50031874E-14
-1.33923969E+04-1.03410613E+01 2.12124440E+00 2.07679683E-02-2.10730664E-05
1.00934701E-08-1.53675785E-12-1.22719454E+04 1.31560654E+01-1.08833834E+04
H2O3+ HOOOH+
T 9/11H 2.O 3.E -1. 0.G 298.150 6000.000 1000.
6.32004315E+00 5.61020067E-03-1.94096725E-06 3.05547752E-10-1.79743114E-14
1.09022686E+05-7.29199658E+00 2.30135742E+00 1.79776532E-02-1.59611728E-05
6.94808859E-09-9.89076399E-13 1.10064632E+05 1.31393465E+01 1.11422080E+05
H2S
g 4/01H 2.S 1. 0. 0.G 200.000 6000.000 1000.
2.97879430E+00 3.59760372E-03-1.22803151E-06 1.96833209E-10-1.16716162E-14
-3.51607638E+03 6.77921228E+00 4.12024455E+00-1.87907426E-03 8.21426650E-06
-7.06425730E-09 2.14234860E-12-3.68215173E+03 1.53174068E+00-2.47759639E+03
H2SO4(L)
j 9/77H 2.S 1.O 4. 0.C 283.456 1000.000 1000.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.96297152E+00 2.16356161E-02 3.84914437E-06
-3.71044169E-09 1.30029205E-12-1.01859176E+05-4.44864997E+01-9.78997959E+04
H2SO4
T 8/03H 2.S 1.O 4. 0.G 200.000 6000.000 1000.
1.13355392E+01 5.60829109E-03-1.94574192E-06 3.07136054E-10-1.81109544E-14
-9.21087435E+04-2.96094003E+01 4.53388173E+00 3.10347679E-02-4.10421795E-05
2.95752341E-08-8.81459071E-12-9.05459072E+04 3.93961412E+00-8.81230524E+04
H2S2 H-S-S-H
T 3/03H 2.S 2. 0. 0.G 200.000 6000.000 1000.
5.69402902E+00 3.90495326E-03-1.41886468E-06 2.30688658E-10-1.38745854E-14
-1.65807167E+02-3.74138641E+00 2.09117166E+00 1.94220358E-02-2.89395611E-05
2.30251562E-08-7.20187083E-12 5.91056782E+02 1.35883795E+01 1.86421088E+03
H3+ TRIHYDROGEN T 6/11H 3.E -1. 0. 0.G 298.150 6000.000 1000.
2.01435718E+00 4.15925769E-03-1.42664877E-06 2.22372739E-10-1.29346518E-14
1.33230507E+05 5.46168967E+00 4.17956980E+00-8.68875627E-04-1.09017371E-07
4.13349766E-09-2.37877027E-12 1.32635537E+05-5.83800100E+00 1.33849138E+05
H3O+
ATcT AH 3.O 1.E -1. 0.G 298.150 6000.000 1000.
2.49647765E+00 5.72844840E-03-1.83953239E-06 2.73577348E-10-1.54093917E-14
7.16244227E+04 7.45850493E+00 3.79295251E+00-9.10852723E-04 1.16363521E-05

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

-1.21364865E-08 4.26159624E-12 7.14027518E+04 1.47156927E+00 7.25739701E+04

H3PO3 [P(OH)3] T06/09H 3.P 1.O 3. 0.G 200.000 6000.000 1000.
1.18293890E+01 3.95722383E-03-1.17744046E-06 1.64470644E-10-8.80363247E-15
-9.67594551E+04-3.17885206E+01-2.12070871E+00 6.61556811E-02-1.04909461E-04
7.66977745E-08-2.10584465E-11-9.42546432E+04 3.39942030E+01-9.27317607E+04
H3PO3 O=PH(OH)2 T06/09H 3.P 1.O 3. 0.G 200.000 6000.000 1000.
1.05803110E+01 6.05423208E-03-2.05553954E-06 3.19580910E-10-1.86409762E-14
-1.02634486E+05-2.62335976E+01-7.86111042E-02 4.35623489E-02-4.91766682E-05
2.35179063E-08-2.94503237E-12-1.00236882E+05 2.64468983E+01-9.87134972E+04
H3PO4(cr)
j12/71H 3.P 1.O 4. 0.C 200.000 315.500 315.5
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.52627527E+00 3.80900191E-02 1.30332790E-06
-9.13753610E-09 0.00000000E+00-1.56629014E+05-6.73453156E+00-1.54487516E+05
H3PO4(L)
j12/71H 3.P 1.O 4. 0.C 315.500 1000.000 1000.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.65046048E+00 3.61771329E-02 1.28913999E-07
-1.29177869E-10 4.67686463E-14-1.56550222E+05-3.05483412E+01-1.54487516E+05
H3PO4
T06/09H 3.P 1.O 4. 0.G 200.000 6000.000 1000.
1.38520189E+01 4.93643885E-03-1.55822515E-06 2.29340638E-10-1.28366239E-14
-1.39420678E+05-4.22913846E+01-1.82480022E+00 6.92983740E-02-1.01448758E-04
6.91910155E-08-1.77690951E-11-1.36317149E+05 3.30354162E+01-1.34549066E+05
He REF ELEMENT
g 5/97HE 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 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00
He+
g 3/97HE 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
2.85323374E+05 1.62166556E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.85323374E+05 1.62166556E+00 2.86068749E+05
Hg(cr)REF ELEMENT J12/61HG 1. 0. 0. 0.S 100.000 234.290 234.29
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.08093922E+00 1.31377576E-02-5.97578425E-05
1.20303078E-07 0.00000000E+00-1.17532157E+03-6.16092484E+00 0.00000000E+00
Hg(L)
J12/61HG 1. 0. 0. 0.L 234.290 2000.000 1000.
3.39165692E+00-8.15636045E-04 1.36024846E-06-6.64574416E-10 1.17932476E-13
-9.73057849E+02-9.95803881E+00 3.68613176E+00-8.84370611E-04-2.58544680E-06
8.12481698E-09-5.52475543E-12-1.05030167E+03-1.15403209E+01 0.00000000E+00
Hg
J 9/84HG 1. 0. 0. 0.G 200.000 6000.000 1000.
2.50953611E+00-1.98827279E-05 1.38910849E-08-3.93542920E-12 3.90959219E-16
6.63358064E+03 6.74847966E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.63690008E+03 6.80020154E+00 7.38227508E+03
HgBr2(cr)
g12/00HG 1.BR 2. 0. 0.S 298.150 514.000 514.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.23676645E-01 9.01182086E-02-3.42310451E-04
5.95217779E-07-3.83877824E-10-2.30241880E+04 5.03432707E+00-2.10847783E+04
HgBr2(L)
g12/00HG 1.BR 2. 0. 0.L 514.000 6000.000 1000.
1.22785348E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.32035399E+04-4.68462349E+01 1.22785348E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.32035399E+04-4.68462349E+01-2.10847783E+04
HgBr2
g12/00HG 1.BR 2. 0. 0.G 200.000 6000.000 1000.
7.40216469E+00 1.03880965E-04-4.15586114E-08 7.19399468E-12-4.51693853E-16
-1.32140416E+04-3.74283837E+00 5.74772163E+00 9.81241206E-03-2.16406650E-05
2.11236889E-08-7.57192821E-12-1.29789904E+04 3.63070899E+00-1.09822005E+04
HgCl
Calomel T12/03HG 1.CL 1. 0. 0.G 298.150 5000.000 1000.
4.45021150E+00 1.51707424E-04-2.26822222E-08 4.20577307E-12-2.88049761E-16
8.08558085E+03 5.83071658E+00 3.74145448E+00 3.69165193E-03-6.83637866E-06
5.88297146E-09-1.89767893E-12 8.20538451E+03 9.10829950E+00 9.43531248E+03
HgCl2
T12/03HG 1.CL 2. 0. 0.G 1500.000 6000.000 1500.

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

7.39652541E+00 8.32747985E-05-2.47105146E-08 3.02995739E-12-1.23771168E-16

-1.98011886E+04 1.55281444E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.75945426E+04
HgO(cr)
j 6/62HG 1.O 1. 0. 0.S 200.000 1000.000 1000.
2.66312367E+00 1.23336638E-02-1.42672615E-05 8.69510271E-09-2.27890208E-12
-1.21508361E+04-9.83503826E+00 1.84942837E+00 1.96686903E-02-3.52177064E-05
2.70297279E-08 0.00000000E+00-1.20872261E+04-6.62351034E+00-1.09193446E+04
I
J 6/82I 1
0
0
0G 200.000 6000.000 1000.

3
4
1
2
3
4
1

2.61667712E+00-2.66010320E-04 1.86060150E-07-3.81927472E-11 2.52036053E-15

1.20582790E+04 6.87896653E+00 2.50041683E+00-4.48046831E-06 1.69962536E-08
-2.67708030E-11 1.48927452E-14 1.20947990E+04 7.49816581E+00 1.28402035E+04
I+
g10/97I 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.65646523E+00-3.90649901E-04 2.91991981E-07-5.74950117E-11 3.62396249E-15
1.34076239E+05 6.90541997E+00 2.50256637E+00-2.30703725E-05 7.54852107E-08
-1.07234230E-10 5.61892818E-14 1.34120439E+05 7.71262789E+00 1.34866035E+05
Ig10/97I 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
-2.41495203E+04 6.11346538E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.41495203E+04 6.11346538E+00-2.34041453E+04
INO2 NitroIodine T10/10I 1.N 1.O 2. 0.G 200.000 6000.000 1000.
7.52921532E+00 2.47619848E-03-9.57412542E-07 1.62126937E-10-1.00278908E-14
4.58240410E+03-9.54209049E+00 2.24720618E+00 2.25555639E-02-3.35797601E-05
2.63934641E-08-8.41637370E-12 5.82228128E+03 1.65343519E+01 7.24631999E+03
IO
T02/97I 1O 1
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

4.43373036E+00 8.12520620E-04-3.07327741E-07 6.49186840E-11-1.64640359E-15

1.36225573E+04 2.96744910E+00 2.90243248E+00 5.16413407E-03-6.69836698E-06
5.78794148E-09-2.15394553E-12 1.41080990E+04 1.10195868E+01 1.51542304E+04
IO2 O-O-I
T02/97I 1O 2
0
0G 200.000 6000.000 1000.

2
3
4
1

5.98554951E+00 1.00992962E-03-3.88836232E-07 6.56594736E-11-4.05315145E-15

1.20886501E+04 1.04056474E+00 5.01488370E+00 4.03669659E-03-5.27430680E-06
4.73349091E-09-1.84251518E-12 1.23751572E+04 6.06532665E+00 1.40116495E+04
IO2 O-I-O
T02/97I 1O 2
0
0G 200.000 6000.000 1000.

2
3
4
1

6.34102047E+00 6.83348986E-04-2.69576480E-07 4.62346615E-11-2.88443810E-15

1.70776899E+04-2.88252557E+00 3.42630811E+00 1.04246908E-02-1.18836503E-05
5.37825233E-09-5.47457748E-13 1.77689996E+04 1.16760933E+01 1.91592770E+04
IO3
T02/97I 1O 3
0
0G 200.000 6000.000 1000.

2
3
4
1

8.79038934E+00 1.25737248E-03-4.96749925E-07 8.52803184E-11-5.32401360E-15

2.61270594E+04-1.59036984E+01 1.87546093E+00 2.97337732E-02-4.73077645E-05
3.59378000E-08-1.06083014E-11 2.75649245E+04 1.74919459E+01 2.90937169E+04
I2(cr) REF ELEMENTtpis89I 2. 0. 0. 0.C 200.000 386.750 200.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.05757713E+01 2.26905653E-01-1.12461644E-03
2.41678452E-06-1.84901376E-09-8.99721617E+02 3.88598962E+01 0.00000000E+00
I2(L) REFELEMENT tpis89I 2. 0. 0. 0.C 386.750 6000.000 1000.
9.56821268E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.20451948E+03-3.63733927E+01 9.56821268E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.20451948E+03-3.63733927E+01 0.00000000E+00
I2 gas
tpis89I 2. 0. 0. 0.G 200.000 6000.000 1000.
4.56588102E+00-3.42229361E-04 4.84410977E-07-1.42632157E-10 1.14951099E-14
6.16023838E+03 5.41958286E+00 3.87234634E+00 3.64265414E-03-7.95349191E-06
7.82149773E-09-2.80608071E-12 6.24644830E+03 8.49410267E+00 7.50675626E+03
I2O I-I-O
T02/97I 2O 1
0
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

6.67743067E+00 3.35545667E-04-1.32620068E-07 2.27738344E-11-1.42202132E-15

1.07480142E+04 1.43598484E+00 4.83414789E+00 7.77521188E-03-1.20331147E-05
8.84990542E-09-2.52444240E-12 1.11361166E+04 1.03678902E+01 1.28329872E+04

2
3
4

I2O

I-O-I

T02/97I

2O

0G

200.000 6000.000 1000.

6.69553230E+00 3.20537584E-04-1.27603300E-07 2.20163162E-11-1.37922928E-15

1.22845166E+04-1.37479980E+00 3.43863289E+00 1.69797854E-02-3.36137723E-05
3.04801550E-08-1.03756973E-11 1.28341774E+04 1.36477676E+01 1.43724645E+04
IR (cr) REF ELEM T 8/10IR 1. 0. 0. 0.S 298.150 2720.000 1000.
3.12748335E+00 2.66314435E-05 5.72352901E-07-2.05605606E-10 3.10639151E-14
-9.87100754E+02-1.36884967E+01 2.84948295E+00 2.01970716E-04 1.56773265E-06
-1.82288867E-09 7.55628355E-13-8.69155364E+02-1.20832139E+01 0.00000000E+00
IR(L) REF ELEMENT T 8/10IR 1. 0. 0. 0.L 2720.000 6000.000 2720.
5.21920918E+00 7.01209382E-04-2.25509100E-07 3.24110289E-11-1.76996103E-15
-1.16786469E+03-2.84483015E+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
Ir (g) Iridium
T08/10IR 1. 0. 0. 0.G 298.150 6000.000 1000.
1.54357493E+00 1.76570672E-03-5.57103859E-07 8.09797319E-11-4.32706919E-15
8.01531846E+04 1.42271090E+01 2.49366441E+00 2.45098747E-04-1.47704592E-06
2.80385870E-09-1.23674548E-12 7.98358104E+04 9.04518064E+00 8.05820976E+04
K(cr) REF ELEMENT CODA89K 1. 0. 0. 0.C 200.000 336.860 200.00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-2.08951123E+00 6.16320193E-02-2.40731903E-04
3.27255823E-07 0.00000000E+00-6.36098059E+02 9.11736910E+00 0.00000000E+00
K(L) REF ELEMENT CODA89K 1. 0. 0. 0.L 336.860 2200.000 1000.
4.64954931E+00-2.79174106E-03 1.80836337E-06 3.41244868E-11-4.48782184E-15
-1.01467797E+03-1.71767347E+01 4.22910563E+00-7.06885543E-04-2.12965848E-06
3.36227270E-09-1.05902602E-12-9.45117514E+02-1.52340054E+01 0.00000000E+00
K
g 7/97K 1. 0. 0. 0.G 200.000 6000.000 1000.
2.11462969E+00 8.27022087E-04-5.98521089E-07 1.69782546E-10-1.29057840E-14
1.00903059E+04 7.12148774E+00 2.50000729E+00-7.51812070E-08 2.70168694E-10
-3.95192413E-13 2.00364610E-16 9.95880307E+03 5.04054463E+00 1.07041786E+04
KNO3(a) Rhombic G09/02K 1.N 1.O 3. 0.S 200.000 402.000 200.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.27228768E+02-3.37546448E+00 1.90895706E-02
-4.65580008E-05 4.14595689E-08-7.10865075E+04-7.91333595E+02-5.94142048E+04
KNO3(b) Hexagonal G09/02K 1.N 1.O 3. 0.S 402.000 607.700 402.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.11832358E+03-3.39709442E+01 1.04795707E-01
-1.42778041E-04 7.24825679E-08-4.55407739E+05-1.68673429E+04-5.94142048E+04
KNO3(L)
G09/02K 1.N 1.O 3. 0.L 607.700 6000.000 1000.
1.69583829E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-6.16499439E+04-8.01839152E+01 1.69583829E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-6.16499439E+04-8.01839152E+01-5.94142048E+04
KNO3(G)
G 2/03K 1.N 1.O 3. 0.G 200.000 6000.000 1000.
9.83342547E+00 3.24949762E-03-1.28263805E-06 2.21146538E-10-1.38801628E-14
-4.15640186E+04-2.06635840E+01 4.62661240E+00 1.20422956E-02 5.33588742E-06
-1.98979277E-08 9.90068378E-12-3.99129238E+04 7.42946290E+00-3.79857622E+04
KO
tpis82K 1.O 1. 0. 0.G 200.000 6000.000 1000.
4.88654220E+00-7.59554287E-04 5.60051278E-07-1.15492716E-10 6.95255595E-15
6.26190776E+03 1.15272755E+00 2.98485755E+00 7.85706033E-03-1.61611936E-05
1.52066125E-08-5.30883776E-12 6.66166515E+03 1.02546868E+01 7.78558376E+03
K2CO3
tpis82K 2.C 1.O 3. 0.G 200.000 6000.000 1000.
1.25928194E+01 3.45701982E-03-1.34630904E-06 2.29017436E-10-1.42083481E-14
-1.09278156E+05-3.24339975E+01 5.12282113E+00 2.58489047E-02-2.58967159E-05
1.13811399E-08-1.53781054E-12-1.07303942E+05 5.71376772E+00-1.04834700E+05
K20(g)
T 1/03K 2.O 1. 0. 0.G 200.000 6000.000 1000.
6.85373450E+00 1.20610755E-04-3.58446400E-08 4.41811547E-12-1.85943403E-16
-1.10138636E+04-4.75445780E+00 4.46818995E+00 1.27465910E-02-2.62629170E-05
2.45126610E-08-8.52179219E-12-1.06216912E+04 6.17284336E+00-8.91056719E+03
K2O2(g)
T 1/03K 2.O 2. 0. 0.G 200.000 6000.000 1000.
9.31212268E+00 7.27176294E-04-2.92192682E-07 5.09662863E-11-3.22456333E-15
-2.60045018E+04-1.67867684E+01 3.88984198E+00 2.72139924E-02-5.18905525E-05

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

4.60841100E-08-1.55025439E-11-2.50345980E+04 8.51183208E+00-2.30399627E+04
Kr REF ELEMENT g 8/97KR 1
0
0
0G 200.000 6000.000 1000.

4
1

2.50001436E+00-2.78190281E-08 1.74071629E-11-4.31400304E-15 3.66743374E-19

-7.45380247E+02 5.49087778E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.45375000E+02 5.49095651E+00 0.00000000E+00
Kr+
g 7/97KR 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.36497979E+00 1.27777445E-04 3.61872531E-08-1.73046684E-11 1.53456326E-15
1.62522530E+05 7.67137103E+00 2.49760846E+00 1.45839121E-05-1.92982926E-08
-2.15798802E-11 4.18601780E-14 1.62457997E+05 6.88748457E+00 1.63203113E+05
Mg(cr)REF ELEMENT L 93MG 1. 0. 0. 0.C 200.000 923.000 200.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.68356925E+00 7.65821860E-03-1.50354361E-05
1.46497997E-08-4.91736063E-12-7.36131646E+02-7.41399176E+00 0.00000000E+00
Mg(L)
L 93MG 1. 0. 0. 0.C 923.000 6000.000 1000.
4.12531827E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-6.58991948E+02-1.93782858E+01 4.12531827E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-6.58991948E+02-1.93782858E+01 0.00000000E+00
Mg
J 9/83MG 1. 0. 0. 0.G 200.000 6000.000 1000.
2.31664484E+00 3.65866339E-04-2.33227803E-07 5.37117570E-11-2.99513065E-15
1.70119233E+04 4.63449516E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.69465876E+04 3.63433014E+00 1.76919626E+04
Mg+
g 6/97MG 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.50436286E+00-9.52643105E-06 7.12820817E-09-2.20778708E-12 2.43149667E-16
1.06420863E+05 4.30394336E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.06422335E+05 4.32744346E+00 1.07167710E+05
MgAL2O4(cr)
j12/79MG 1.AL 2.O 4. 0.C 200.000 2408.000 1000.
1.38156292E+01 1.15568860E-02-5.58980160E-06 1.95865488E-09-2.58959611E-13
-2.81391242E+05-7.20235682E+01-1.16252587E+01 1.60819200E-01-3.42575376E-04
3.45233631E-07-1.32229134E-10-2.77792828E+05 4.13925719E+01-2.76517798E+05
MgAL2O4(L)
j12/79MG 1.AL 2.O 4. 0.C 2408.000 6000.000 2408.
2.64188749E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.68831666E+05-1.41984261E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.76517798E+05
MgBr
tpis96MG 1.BR 1. 0. 0.G 200.000 6000.000 1000.
4.63724749E+00-2.98621911E-04 2.55005787E-07-5.63128576E-11 3.57858906E-15
-6.82134445E+02 2.99992767E+00 3.14478542E+00 7.22939852E-03-1.52542204E-05
1.45549877E-08-5.13405411E-12-4.09239117E+02 9.95005776E+00 7.41272186E+02
MgBr2(cr)
tpis96MG 1.BR 2. 0. 0.S 298.150 984.000 500.
7.06018505E+00 9.18193962E-03-1.20609507E-05 8.78729983E-09-2.46739012E-12
-6.56921113E+04-2.84477948E+01 2.34604788E+00 4.79268632E-02-1.33334210E-04
1.79817089E-07-9.39671261E-11-6.52255728E+04-9.06114199E+00-6.32628982E+04
MgBr2(L)
tpis96MG 1.BR 2. 0. 0.L 984.000 6000.000 1000.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-6.36337806E+04-5.24663768E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-6.36337806E+04-5.24663768E+01-6.32628982E+04
MgBr2
tpis96MG 1.BR 2. 0. 0.G 200.000 6000.000 1000.
7.30974397E+00 2.04699365E-04-8.26324509E-08 1.43922806E-11-9.07682017E-16
-3.91233141E+04-6.16118415E+00 5.05117011E+00 1.24777435E-02-2.60040328E-05
2.45264394E-08-8.60602484E-12-3.87677839E+04 4.10874422E+00-3.68925191E+04
MgCO3(cr)
tpis96MG 1.C 1.O 3. 0.S 200.000 500.000 200.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.32829140E+00 2.51104988E-02 4.30003476E-05
-1.75967358E-07 1.49324140E-10-1.33432483E+05-7.87790841E+00-1.31817750E+05
MgCO3(cr)
tpis96MG 1.C 1.O 3. 0.S 500.000 1263.000 1000.
1.87885791E+03-4.82825024E+00 4.15165733E-03-1.18384562E-06 0.00000000E+00
-6.78419453E+05-9.80112622E+03 8.31400617E+02-5.79106131E+00 1.40885531E-02
-1.43403718E-05 5.22989881E-09-2.18703417E+05-3.49315033E+03-1.31817750E+05
MgCO3(L)
tpis96MG 1.C 1.O 3. 0.L 1263.000 6000.000 1263.
1.80407505E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

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

-1.33648045E+05-9.61554005E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.31817750E+05
MgCL
tpis96MG 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.45233477E+00 4.47541304E-05 3.13974741E-08-2.21484365E-12-4.14934710E-16
-7.95448763E+03 2.58344688E+00 2.86220465E+00 8.12085031E-03-1.63301389E-05
1.50602607E-08-5.18732015E-12-7.67679797E+03 9.94824978E+00-6.57944810E+03
MgCL+
g 1/01MG 1.CL 1.E -1. 0.G 298.150 6000.000 1000.
6.34295277E+00-3.78668229E-03 2.47047991E-06-5.09945666E-10 3.40311555E-14
7.57173384E+04-8.24246500E+00 3.39161084E+00 4.98822579E-03-8.94226129E-06
7.46784442E-09-2.35458387E-12 7.65687489E+04 7.01403574E+00 7.77363106E+04
MgCLF
J 3/66MG 1.CL 1.F 1. 0.G 200.000 6000.000 1000.
6.57082252E+00 4.48876208E-04-1.77994819E-07 3.06318205E-11-1.91554544E-15
-7.05235977E+04-5.83555414E+00 3.15704293E+00 1.64534790E-02-3.01126869E-05
2.57974606E-08-8.42487547E-12-6.98910040E+04 1.02255402E+01-6.84374665E+04
MgCL2(cr)
tpis96MG 1.CL 2. 0. 0.S 200.000 987.000 500.
6.75490938E+00 9.88824307E-03-1.33945043E-05 9.65605536E-09-2.68358487E-12
-7.98521092E+04-3.01648240E+01 3.21840617E+00 3.38986141E-02-7.07622993E-05
6.32297216E-08-1.58586541E-11-7.94495736E+04-1.50474293E+01-7.74910368E+04
MgCL2(L)
tpis96MG 1.CL 2. 0. 0.C 987.000 6000.000 1000.
3.01418927E+01-5.50708510E-02 3.14189163E-05-6.68579215E-09 4.82766500E-13
-8.34843849E+04-1.12069278E+02 1.50107845E+01-1.47238522E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.96286987E+04-3.42927320E+01-7.74910368E+04
MgCL2
tpis96MG 1.CL 2. 0. 0.G 200.000 6000.000 1000.
7.20631135E+00 3.12721065E-04-1.25428145E-07 2.17525719E-11-1.36775128E-15
-5.02404321E+04-8.57711927E+00 4.22541958E+00 1.57051695E-02-3.14023063E-05
2.87869126E-08-9.90120632E-12-4.97414608E+04 5.14671518E+00-4.80088299E+04
MgF
tpis96MG 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.18540176E+00 4.22201729E-04-1.67780135E-07 3.57637796E-11-2.49417137E-15
-2.92646387E+04 2.47210525E+00 2.84068893E+00 5.31155208E-03-6.76601526E-06
3.82934282E-09-7.42475602E-13-2.89655878E+04 9.09128867E+00-2.79351149E+04
MgF+
g 2/01MG 1.F 1.E -1. 0.G 298.150 6000.000 1000.
5.56350638E+00 1.70635114E-03-1.34966259E-06 3.12906824E-10-2.29615212E-14
5.96621492E+04-7.85858275E+00 3.29165220E+00 3.23079242E-03-7.90110669E-06
1.66138175E-08-9.02501515E-12 6.10807805E+04 6.40298724E+00 6.21645503E+04
MgF2(cr)I
tpis96MG 1.F 2. 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 3.15876596E+00 1.96088406E-03 1.05361508E-04
-2.77411092E-07 2.08833166E-10-1.36719544E+05-1.43472020E+01-1.35209411E+05
MgF2(cr)II
tpis96MG 1.F 2. 0. 0.S 500.000 1536.000 1000.
2.89729900E+03-9.03757334E+00 1.05309921E-02-5.41953109E-06 1.03994502E-09
-8.73639846E+05-1.46718196E+04 5.54873674E+02-3.90780670E+00 9.58459124E-03
-9.81563413E-06 3.59510761E-09-1.92637643E+05-2.32090789E+03-1.35209411E+05
MgF2(L)
tpis96MG 1.F 2. 0. 0.L 1536.000 6000.000 1536.
1.14017543E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.34053966E+05-5.72606068E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.35209411E+05
MgF2
tpis96MG 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.94356868E+00 5.79628400E-04-2.29301715E-07 3.94015243E-11-2.46140523E-15
-9.06892320E+04-1.02756318E+01 3.50345325E+00 1.53263516E-02-2.55678363E-05
2.03188065E-08-6.24993952E-12-8.99966556E+04 6.21245571E+00-8.84595797E+04
MgF2+
g 2/01MG 1.F 2.E -1. 0.G 298.150 6000.000 1000.
6.93847153E+00 6.19707068E-04-2.63744438E-07 4.86398187E-11-3.04692547E-15
6.78579519E+04-8.96995038E+00 3.48833233E+00 1.54926761E-02-2.57155421E-05
2.01855102E-08-6.11094947E-12 6.85429020E+04 7.53038220E+00 7.00813595E+04
MgH
tpis96MG 1.H 1. 0. 0.G 200.000 6000.000 1000.
2.77689453E+00 2.40031446E-03-1.00100022E-06 1.47762452E-10-7.07914384E-15
2.67490281E+04 6.82235726E+00 3.78823433E+00-3.27257716E-03 1.16243767E-05
-1.21230116E-08 4.29986983E-12 2.65719789E+04 2.20999337E+00 2.76367584E+04
MgOH
tpis96MG 1.O 1.H 1. 0.G 200.000 6000.000 1000.
5.45753102E+00 1.44426831E-03-4.36510956E-07 6.13680965E-11-3.14900388E-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

-1.76161013E+04-3.55168806E+00 2.60105362E+00 1.79829433E-02-3.52516330E-05

3.20308455E-08-1.08397020E-11-1.72489795E+04 9.10169060E+00-1.59274545E+04
MgOH+
g 1/01MG 1.O 1.H 1.E -1.G 298.150 6000.000 1000.
5.31327463E+00 1.59813686E-03-4.95356491E-07 7.16395903E-11-3.94744183E-15
7.23544343E+04-4.31651094E+00 1.73498139E+00 1.95552500E-02-3.42887209E-05
2.82993266E-08-8.81708996E-12 7.29243326E+04 1.21350888E+01 7.40596102E+04
MgH2(b)
tpis96MG 1.H 2. 0. 0.S 200.000 600.000 200.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-8.50213517E+00 1.11055302E-01-3.62717603E-04
5.34827591E-07-2.89676206E-10-9.22132143E+03 3.10399633E+01-9.10456539E+03
MgH2(L)
tpis96MG 1.H 2. 0. 0.L 600.000 6000.000 1000.
9.02037522E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.13533677E+04-4.77778738E+01 9.02037522E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.13533677E+04-4.77778738E+01-9.10456539E+03
Mg(OH)2(cr)
tpis96MG 1.O 2.H 2. 0.S 200.000 1000.000 500.
2.47572643E+00 3.82012383E-02-5.62503983E-05 4.10064032E-08-1.14995743E-11
-1.13214852E+05-1.58220676E+01-8.50685741E+00 1.49247689E-01-5.29952183E-04
9.80751264E-07-7.08832417E-10-1.12191975E+05 2.78596747E+01-1.11173118E+05
Mg(OH)2(L)
tpis96MG 1.O 2.H 2. 0.L 1100.000 6000.000 1100.
7.37917465E+01-2.01202536E-01 1.38360243E-04-3.32398958E-08 2.60535283E-12
-1.21366337E+05-3.11727616E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.11173118E+05
Mg(OH)2
tpis96MG 1.O 2.H 2. 0.G 200.000 6000.000 1000.
9.43696646E+00 2.84514140E-03-8.47912205E-07 1.18496932E-10-6.34159545E-15
-6.93197195E+04-2.19506426E+01 3.21643232E+00 3.97986003E-02-8.05825327E-05
7.49853342E-08-2.58714831E-11-6.85413890E+04 5.44380924E+00-6.63894575E+04
MgI
tpis96MG 1.I 1. 0. 0.G 200.000 6000.000 1000.
4.54586134E+00-1.68209880E-04 2.12077914E-07-6.30524395E-11 5.15306301E-15
5.98594707E+03 4.48408117E+00 3.37173938E+00 6.20584696E-03-1.33797606E-05
1.29407560E-08-4.60675174E-12 6.17508230E+03 9.83486416E+00 7.36138594E+03
MgI2(s)
tpis96MG 1.I 2. 0. 0.S 298.150 906.000 906.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.29152890E+00 2.23272328E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.70718743E+04-3.17910706E+01-4.45005178E+04
MgI2(L)
tpis96MG 1.I 2. 0. 0.L 906.000 6000.000 1000.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-4.64129492E+04-5.17528248E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.64129492E+04-5.17528248E+01-4.45005178E+04
MgI2
tpis96MG 1.I 2. 0. 0.G 200.000 6000.000 1000.
7.35080798E+00 1.61220269E-04-6.52558362E-08 1.13859904E-11-7.18976945E-16
-2.28823782E+04-4.26653781E+00 5.47324137E+00 1.05458355E-02-2.22791569E-05
2.12038767E-08-7.48635726E-12-2.25934805E+04 4.23281416E+00-2.06513708E+04
MgN
j 3/64MG 1.N 1. 0. 0.G 200.000 6000.000 1000.
4.23976492E+00 3.30091792E-04-1.07079833E-07 1.83919741E-11-1.14858655E-15
3.33763821E+04 2.62979357E+00 2.81483195E+00 5.67253358E-03-7.76528506E-06
4.91168046E-09-1.15374066E-12 3.36900255E+04 9.61659452E+00 3.47219499E+04
MgO(cr)
tpis96MG 1.O 1. 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+00-2.58297630E+00 4.30826694E-02-8.20836371E-05
5.82029259E-08-3.72758572E-12-7.28882592E+04 8.25449729E+00-7.23554365E+04
MgO(cr)
tpis96MG 1.O 1. 0. 0.S 600.000 3100.000 1000.
1.77036907E+01-3.76618154E-02 2.88943643E-05-9.28882053E-09 1.08945495E-12
-7.89655200E+04-8.90535960E+01 7.87548680E+01-5.28710784E-01 1.24187946E-03
-1.22846579E-06 4.37279124E-10-8.12642685E+04-3.28878860E+02-7.23554365E+04
MgO(L)
tpis96MG 1.O 1. 0. 0.L 3100.000 6000.000 3100.
1.01028203E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-9.04207885E+04-7.08231921E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.23554365E+04
MgO
tpis96MG 1.O 1. 0. 0.G 200.000 6000.000 1000.
6.63657954E+00 7.07218830E-04-1.01743532E-06 2.70917496E-10-2.13820667E-14

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

7.96793985E+02-1.45650642E+01 2.74583621E+00 7.32623098E-03-2.06147455E-05

3.38241822E-08-1.67056054E-11 2.85899646E+03 8.47751582E+00 3.88012126E+03
MgS(cr)
tpis96MG 1.S 1. 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+00-1.83464059E+00 6.65041769E-02-2.30622881E-04
3.66782292E-07-2.19460640E-10-4.28471639E+04 4.12172314E+00-4.18545410E+04
MgS(cr)
tpis96MG 1.S 1. 0. 0.S 500.000 2500.000 1000.
2.57555837E+02-6.02933069E-01 5.19856890E-04-1.92765068E-07 2.61434617E-11
-1.26831874E+05-1.35960025E+03 5.14918441E+02-3.62647389E+00 8.87146994E-03
-9.07136416E-06 3.31930772E-09-9.52781631E+04-2.15342188E+03-4.18545410E+04
MgS(L)
tpis96MG 1.S 1. 0. 0.L 2500.000 6000.000 2500.
8.05820187E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.91992258E+04-4.01498872E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.18545410E+04
MgS
tpis96MG 1.S 1. 0. 0.G 200.000 6000.000 1000.
-1.40105256E+00 1.04629791E-02-4.80466555E-06 8.80804466E-10-5.65044958E-14
1.52532827E+04 3.38402746E+01 2.66491946E+00 8.96235356E-03-1.82995022E-05
1.69110768E-08-5.15728658E-12 1.34484907E+04 9.93335023E+00 1.45106941E+04
MgSO4(II)
tpis96MG 1.S 1.O 4. 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+00-7.02881378E+00 1.35090334E-01-3.68151624E-04
4.92694236E-07-2.51352927E-10-1.56517249E+05 2.32940078E+01-1.55006128E+05
MgSO4(II)
tpis96MG 1.S 1.O 4. 0.S 500.000 1283.000 1000.
1.88050343E+03-4.79149999E+00 4.08897781E-03-1.15735789E-06 0.00000000E+00
-7.06534869E+05-9.81939208E+03 9.30411687E+02-6.50209061E+00 1.58615854E-02
-1.61764926E-05 5.90720952E-09-2.52008565E+05-3.90252816E+03-1.55006128E+05
MgSO4(I)
tpis96MG 1.S 1.O 4. 0.S 1283.000 1410.000 1283.
1.86421088E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.62291180E+05-9.94003145E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.55006128E+05
MgSO4(L)
tpis96MG 1.S 1.O 4. 0.L 1410.000 6000.000 1410.
1.86421088E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.60535214E+05-9.81549483E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.55006128E+05
MgSiO3(I)
j12/67MG 1.SI 1.O 3. 0.S 200.000 903.000 903.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-5.10376751E+00 9.43966822E-02-2.02377495E-04
2.04085388E-07-7.66994043E-11-1.87543867E+05 1.64289757E+01-1.86290810E+05
MgSiO3(II)
j12/67MG 1.SI 1.O 3. 0.S 903.000 1300.000 1000.
1.44735177E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.91613184E+05-7.66483140E+01 1.44735177E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.91613184E+05-7.66483140E+01-1.86290810E+05
MgSiO3(III)
j12/67MG 1.SI 1.O 3. 0.S 1200.000 1900.000 1200.
1.47251261E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.91733453E+05-7.82881075E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.86290810E+05
MgSiO3(L)
j12/67MG 1.SI 1.O 3. 0.L 1800.000 6000.000 1800.
1.76125833E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.88017349E+05-9.51141155E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.86290810E+05
MgTiO3(cr)
j 6/67MG 1.TI 1.O 3. 0.S 200.000 1953.000 1000.
9.77677585E+00 1.15845552E-02-8.46068968E-06 3.13777433E-09-4.26427770E-13
-1.91405453E+05-5.02460452E+01-6.11484176E+00 1.13562559E-01-2.65695041E-04
3.00449921E-07-1.31314470E-10-1.89301962E+05 1.93628981E+01-1.89133984E+05
MgTiO3(L)
j 6/67MG 1.TI 1.O 3. 0.L 1953.000 6000.000 1953.
1.96254500E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.89696743E+05-1.06575590E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.89133984E+05
MgTi2O5(S)
g11/00MG 1.TI 2.O 5. 0.S 200.000 1963.000 1000.
1.82492237E+01 7.36740336E-03-5.43073679E-07-5.51754482E-10 1.99726558E-13

3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
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4
1
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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

-3.05679712E+05-9.06246891E+01-8.68623639E+00 1.74894515E-01-4.05882770E-04
4.42062122E-07-1.81165333E-10-3.01999765E+05 2.81477640E+01-3.01667663E+05
MgTi2O5(L)
g11/00MG 1.TI 2.O 5. 0.L 1963.000 6000.000 1963.
3.14007199E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.01942022E+05-1.68603967E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.01667663E+05
Mg2
tpis96MG 2. 0. 0. 0.G 200.000 6000.000 1000.
2.62834200E+00-1.20941579E-04 4.03844738E-08-5.81806955E-12 3.90678324E-16
3.25155484E+04 1.41116605E+01 5.91284119E+00-1.99477884E-02 4.49411257E-05
-4.43918961E-08 1.60280752E-11 3.20685415E+04-4.11941688E-01 3.32617308E+04
Mg2F4
j12/75MG 2.F 4. 0. 0.G 200.000 6000.000 1000.
1.47347141E+01 1.32988371E-03-5.28890411E-07 9.11951873E-11-5.71049076E-15
-2.11432265E+05-4.45636488E+01 1.51048964E+00 6.96574677E-02-1.39293523E-04
1.27469605E-07-4.37228466E-11-2.09218130E+05 1.63106045E+01-2.06671109E+05
Mg2SiO4(cr)
g11/00MG 2.SI 1.O 4. 0.S 200.000 2171.000 1000.
1.36769327E+01 1.21638050E-02-6.67891056E-06 2.05257858E-09-2.36362709E-13
-2.65102375E+05-7.05596989E+01-7.40675276E+00 1.36073748E-01-2.91347392E-04
2.99676291E-07-1.18009268E-10-2.62061491E+05 2.36080103E+01-2.61840854E+05
Mg2SiO4(L)
g11/00MG 2.SI 1.O 4. 0.L 2170.000 6000.000 2170.
2.46576166E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.65382351E+05-1.34626983E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.61840854E+05
Mg2TiO4(cr)
g11/00MG 2.TI 1.O 4. 0.S 200.000 2013.000 1000.
1.44139788E+01 1.17346548E-02-5.86329925E-06 2.10963753E-09-3.11710861E-13
-2.65265279E+05-7.20320676E+01-9.47591042E+00 1.65898632E-01-3.85970791E-04
4.20680154E-07-1.72383493E-10-2.62198886E+05 3.21498980E+01-2.60310517E+05
Mg2TiO4(L)
g11/00MG 2.TI 1.O 4. 0.L 2013.000 6000.000 2013.
2.74756299E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.61526139E+05-1.47448686E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.60310517E+05
Mg3N2(cr)
tpis96MG 3.N 2. 0. 0.S 298.150 5000.000 1000.
1.30541896E+01 2.81391192E-03-8.45533495E-07 1.75181376E-10-1.31690894E-14
-5.98396707E+04-6.58385165E+01-4.07137382E+00 8.93798931E-02-1.68800458E-04
1.46178818E-07-4.75022992E-11-5.70152063E+04 1.30765690E+01-5.54813212E+04
Mn
g 7/97MN 1. 0. 0. 0.G 200.000 6000.000 1000.
1.94729852E+00 1.14150029E-03-7.72943068E-07 1.98013516E-10-1.38692013E-14
3.34122140E+04 9.64973633E+00 2.50000007E+00-6.63274407E-10 2.35888149E-12
-3.40702976E-15 1.70110850E-18 3.32193445E+04 6.64937547E+00 3.39647195E+04
MnO (S)
B /89MN 1O 1
0
0S 298.150 2115.000 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

1.35627103E+01-2.23122322E-02 2.45011706E-05-1.09793320E-08 1.74986515E-12

-5.02522690E+04-6.60188273E+01 2.56643455E+00 1.55785511E-02-2.79738618E-05
2.42198962E-08-7.86883817E-12-4.75857738E+04-1.10409128E+01-4.63311729E+04
MnO (L)
B /89MN 1O 1
0
0L 2115.000 2500.000 2115.

2
3
4
1

-2.63748329E+01 5.81346781E-02-3.75984688E-05 1.07961809E-08-1.16134596E-12

-2.88800210E+04 1.56912584E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63311729E+04
MnO2(S)
B /89MN 1O 2
0
0S 298.150 800.000 800.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00-4.79951256E+00 7.20358836E-02-1.55128177E-04
1.55651945E-07-5.93342269E-11-6.32245896E+04 1.78855218E+01-6.25447561E+04
Mn2O3 (S)
B /89MN 2O 3
0
0S 298.150 1400.000 1000.

2
3
4
1

4.13175143E+00 2.94925699E-02-2.97408107E-05 1.57530821E-08-3.14027515E-12

-1.17345192E+05-1.71563396E+01 3.73625576E+00 4.53603719E-02-7.84795848E-05
6.79682080E-08-2.20889333E-11-1.17901390E+05-1.85906447E+01-1.15340772E+05
Mn3O4 Solid-A
B /89MN 3O 4
0
0S 298.150 1445.000 1000.

2
3
4
1

9.24690980E+00 3.03097632E-02-2.77876351E-05 1.42175100E-08-2.74343370E-12

-1.70540047E+05-4.13240828E+01 5.30992963E+00 6.45031044E-02-1.12103682E-04
9.70819405E-08-3.15481785E-11-1.70549547E+05-2.65839957E+01-1.66912903E+05
Mn3O4 Solid-B
B /89MN 3O 4
0
0S 1445.000 1835.000 1445.

2
3
4
1

2.18396178E+01 8.24501377E-03-7.43602439E-06 2.97586871E-09-4.45964303E-13

-1.74631781E+05-1.12000838E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66912903E+05
Mn5N2(S)
B /89MN 5N 2
0
0S 298.150 800.000 800.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 1.53753139E+01 1.93066443E-02 5.09039170E-08
-6.55123649E-11 3.04082415E-14-3.00020762E+04-7.08162751E+01-2.45594749E+04
MnS Solid
B /89MN 1S 1
0
0S 298.150 1803.000 1000.

2
3
4
1

5.73936431E+00 9.01938576E-04 3.02740651E-11 1.69143122E-12-5.47133193E-16

-2.75139333E+04-2.35653794E+01 5.73590949E+00 9.12003512E-04-1.77463767E-08
2.06928531E-11-8.38201915E-15-2.75127688E+04-2.35470661E+01-2.57621916E+04
MnS Liquid
B /89MN 1S 1
0
0L 1803.000 2200.000 1803.

2
3
4
1

7.36336543E+00 1.36969500E-03-1.02073380E-06 3.37546304E-10-4.17948179E-14

-2.67980686E+04-3.37306895E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.57621916E+04
MnS2 (S)
B /89MN 1S 2
0
0S 298.150 700.000 700.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 4.48568512E+00 2.44442175E-02-5.26856546E-05
5.76754423E-08-2.41568621E-11-2.89830667E+04-1.89489535E+01-2.69220916E+04
Mo(cr) REF ELEMENTj 3/78MO 1. 0. 0. 0.S 200.000 2200.000 1000,
2.95159876E+00 3.62503670E-04-6.74111780E-09 1.01103212E-10-3.14841261E-15
-9.12667084E+02-1.35335847E+01 1.32884141E+00 9.82553689E-03-2.10929825E-05
2.09509528E-08-7.60703245E-12-6.84364789E+02-6.29286538E+00 0.00000000E+00
Mo(s) REF ELEMENT j 3/78MO 1. 0. 0. 0.S 2200.000 2896.000 2200.
-1.68013708E+02 2.65597240E-01-1.52662489E-04 3.86504998E-08-3.59628031E-12
8.64437513E+04 9.72380417E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mo(L) REF ELEMENT j 3/78MO 1. 0. 0. 0.L 2896.000 6000.000 2896.
4.52894999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.02201846E+03-2.28061910E+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
Mo
g 7/97MO 1. 0. 0. 0.G 200.000 6000.000 1000.
2.36254813E+00 5.24515872E-04-6.07903925E-07 2.43013335E-10-2.20934458E-14
7.84750192E+04 8.29324722E+00 2.50006712E+00-6.97541623E-07 2.52826869E-09
-3.73770855E-12 1.91983432E-15 7.84535146E+04 7.63954406E+00 7.91988945E+04
MoC Solid-C
B /89C 1MO 1
0
0S 298.150 1400.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

1.95688580E+00 7.45582204E-03-4.92462131E-06 1.16731721E-09 5.69099576E-14

-4.30569462E+03-8.78043176E+00 1.75407212E+00 8.17609975E-03-5.89254003E-06
1.74969447E-09-7.50126171E-14-4.25959002E+03-7.77690797E+00-3.42184927E+03
MoO2 Solid
B /89MO 1O 2
0
0S 298.150 2000.000 1000.

2
3
4
1

5.57003335E+00 7.01737124E-03-4.11649672E-06 1.48282458E-09-1.41613677E-13

-7.28178014E+04-2.82261435E+01 6.56226971E-01 3.36489565E-02-5.76641545E-05
4.88255458E-08-1.56544560E-11-7.21036803E+04-6.04322444E+00-7.08327971E+04
MoO2
B /89MO 1O 2
0
0G 298.150 3000.000 1000.

2
3
4
1

4.14494627E+00 7.05834738E-04-5.16986528E-07 1.86466769E-10-2.22683845E-14

-2.29247521E+03 6.46991922E+00 2.90286012E+00 6.65546290E-03-1.14989921E-05
9.33240931E-09-2.89374741E-12-2.07672445E+03 1.22605433E+01-9.99938661E+02
Mo2C(S)
B /89MO 2C 1
0
0S 298.150 1400.000 1000.

2
3
4
1

2.63292301E+00 1.91409016E-02-1.95825211E-05 8.67987123E-09-1.10539752E-12

-7.76509118E+03-1.17561621E+01 2.42024100E+00 2.50702462E-02-3.73749151E-05
2.75982039E-08-7.94799883E-12-7.94734639E+03-1.19156150E+01-6.39087571E+03
N
L 6/88N 1
0
0
0G 200.000 6000.000 1000.

2
3
4
1

0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226244E-10-0.20360983E-14

0.56133775E+05 0.46496095E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.56104638E+05 0.41939088E+01 0.56850013E+05
N+
g 6/97N 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.51210704E+00 1.75367440E-06-1.50557538E-08 7.06834189E-12-6.31861166E-16
2.25597004E+05 4.92236293E+00 2.79781357E+00-1.41287178E-03 2.68686998E-06
-2.31615591E-09 7.49585578E-13 2.25548731E+05 3.59928845E+00 2.26339616E+05
Nj12/82N 1.E 1. 0. 0.G 298.150 6000.000 1000.
2.50905487E+00-9.68313775E-06 3.89425272E-09-6.76534260E-13 4.25897001E-17
5.76193235E+04 4.94902362E+00 2.62994541E+00-6.14018522E-04 1.17430983E-06
-1.02139259E-09 3.33787902E-13 5.75988920E+04 4.38987128E+00 5.83642331E+04
ND
g 4/01N 1.D 1. 0. 0.G 200.000 6000.000 1000.
2.92141593E+00 1.46824830E-03-5.06132450E-07 8.16389936E-11-4.88173770E-15
4.18711786E+04 5.51040842E+00 3.53318513E+00-1.16333934E-04-5.33442392E-07
2.54879097E-09-1.47191074E-12 4.17374216E+04 2.42706696E+00 4.27852991E+04
NHD
A 1/05N 1.H 1.D 1. 0.G 200.000 6000.000 1000.
2.99345271E+00 3.20175498E-03-1.05832428E-06 1.69569103E-10-1.03556752E-14
2.04055247E+04 6.78901866E+00 4.24787376E+00-2.74853399E-03 9.03939336E-06
-7.36770381E-09 2.12506752E-12 2.02175759E+04 1.00378371E+00 2.14282213E+04
ND2
g 4/01N 1.D 2. 0. 0.G 200.000 6000.000 1000.
3.39344029E+00 3.09430279E-03-1.07944873E-06 1.82615632E-10-1.16377076E-14
2.06724522E+04 4.23145961E+00 4.08174416E+00-1.72293187E-03 8.47237526E-06
-7.55764433E-09 2.30572906E-12 2.06804160E+04 1.51889257E+00 2.18818150E+04
ND2H
A12/04N 1.D 2.H 1. 0.G 200.000 6000.000 1000.
2.86769974E+00 6.12085160E-03-2.14513316E-06 3.40381895E-10-2.01260754E-14
-7.55372452E+03 6.89502363E+00 4.27750279E+00-4.94603206E-03 2.36611000E-05
-2.44173647E-08 8.58846789E-12-7.56444563E+03 1.42064991E+00-6.34409833E+03
ND3
g 4/01N 1.D 3. 0. 0.G 200.000 6000.000 1000.
3.74049272E+00 5.66468659E-03-1.95157691E-06 2.98615230E-10-1.71464955E-14
-8.10768376E+03 1.17487971E+00 3.79962127E+00-1.34158180E-03 1.95137187E-05
-2.28145952E-08 8.57790808E-12-7.75948499E+03 2.59569454E+00-6.55489091E+03
NF
RUS 89N 1F 1
0
0G 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

4.06042292E+00 3.50654850E-04-6.95721815E-08 1.45925454E-11-1.56372401E-15

2.66711982E+04 2.08774805E+00 3.59927999E+00-2.18190788E-03 1.14106853E-05
-1.40068494E-08 5.53332638E-12 2.69702525E+04 5.35573603E+00 2.80221438E+04
NF2
L 5/95N 1F 2
0
0G 200.000 6000.000 1000.

2
3
4
1

0.58364792E+01 0.12115300E-02-0.46827522E-06 0.79997253E-10-0.49773112E-14

0.21075383E+04-0.41367038E+01 0.30383609E+01 0.66254958E-02 0.16160965E-05
-0.98870122E-08 0.52618129E-11 0.29422774E+04 0.10741500E+02 0.41398711E+04
NF3
L 5/95N 1F 3
0
0G 200.000 6000.000 1000.

2
3
4
1

0.80969263E+01 0.22248772E-02-0.73845724E-06
-0.18767390E+05-0.16378386E+02 0.13184910E+01
0.82591366E-08 0.18896563E-12-0.17084267E+05
NH
ATcT/AN 1.H 1. 0. 0.G
2.78372644E+00 1.32985888E-03-4.24785573E-07
4.23461945E+04 5.74084863E+00 3.49295037E+00
2.48167402E-09-1.03570916E-12 4.21059722E+04
NH+
L 2/89N 1H 1E -1
0G

0.13242062E-09-0.82140433E-14
0.23460985E-01-0.23520025E-04
0.17841863E+02-0.15839779E+05
200.000 6000.000 1000.
7.83494442E-11-5.50451310E-15
3.11795720E-04-1.48906628E-06
1.84834973E+00 4.31525130E+04
298.150 6000.000 1000.

2
3
4
1
2
3
4
1

2.95918980E+00 1.34991719E-03-4.61487782E-07 8.26977666E-11-5.55758913E-15

1.99524505E+05 5.59978021E+00 4.61611136E+00-3.13435677E-03 2.91705130E-06

2
3

2.57384848E-10-7.31431347E-13 1.99085043E+05-2.92758460E+00 2.00347960E+05

NH- anion
T 3/11N 1.H 1.E 1. 0.G 298.150 6000.000 1000.
2.80076448E+00 1.39099575E-03-4.56946636E-07 6.97877819E-11-4.00657341E-15
3.72735285E+04 4.54540075E+00 3.49741373E+00 2.26584007E-04-1.31303128E-06
2.54336232E-09-1.15373399E-12 3.70559985E+04 7.88479272E-01 3.81017041E+04
NHF
RUS 89N 1H 1F 1
0G 200.000 6000.000 1000.

4
1
2
3
4
1

0.38957856E+01 0.26972954E-02-0.96413416E-06 0.15656481E-09-0.93275479E-14

0.12097631E+05 0.45781245E+01 0.41481642E+01-0.33379936E-02 0.17632209E-04
-0.20570502E-07 0.79043064E-11 0.12263155E+05 0.45024858E+01 0.13470427E+05
NHF2
RUS 89N 1H 1F 2
0G 200.000 6000.000 1000.

2
3
4
1

0.56498758E+01 0.39393919E-02-0.14331458E-05 0.23343765E-09-0.14065134E-13

-0.14562287E+05-0.36451783E+01 0.33212629E+01 0.35048001E-02 0.16269284E-04
-0.25711192E-07 0.10991340E-10-0.13632111E+05 0.99205457E+01-0.12387982E+05
NH2 AMIDOGEN RAD IU3/03N 1.H 2. 0. 0.G 200.000 3000.000 1000.
2.59263049E+00 3.47683597E-03-1.08271624E-06 1.49342558E-10-5.75241187E-15
2.18865421E+04 7.90565351E+00 4.19198016E+00-2.04602827E-03 6.67756134E-06
-5.24907235E-09 1.55589948E-12 2.14991387E+04-9.04785244E-02 2.27072912E+04
NH2+ cation
T09/09N 1.H 2.E -1. 0.G 298.150 6000.000 1000.
2.66715572E+00 3.42795845E-03-1.12917766E-06 1.71028505E-10-9.76274694E-15
1.51884335E+05 6.81237195E+00 4.11218890E+00-1.58941762E-03 5.72106358E-06
-4.30114907E-09 1.18451647E-12 1.51543764E+05-3.85152148E-01 1.52741773E+05
NH2- anion
T09/09N 1.H 2.E 1. 0.G 298.150 6000.000 1000.
2.52180639E+00 3.67590461E-03-1.24504738E-06 1.92558085E-10-1.11669188E-14
1.19129789E+04 7.59867111E+00 4.27123743E+00-2.44570192E-03 6.58074446E-06
-4.13450263E-09 8.62277453E-13 1.15228302E+04-1.05326726E+00 1.27379725E+04
NH2D
A12/04N 1.H 2.D 1. 0.G 200.000 6000.000 1000.
2.46696436E+00 6.15154392E-03-2.08150811E-06 3.22155216E-10-1.87071378E-14
-6.87576021E+03 8.88442382E+00 4.42403751E+00-5.80703730E-03 2.35306405E-05
-2.33891265E-08 8.08193402E-12-7.08323343E+03 3.96548654E-01-5.85682560E+03
NH2F
RUS 89N 1H 2F 1
0G 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

0.34379333E+01
-0.10454484E+05
-0.35524163E-07
NH2O RADICAL
3.75555914E+00
6.51826177E+03
-1.62747853E-08
NH3 RRHO
2.09566674E+00
-6.30945436E+03
-2.02849980E-08
NH3 Anharmonic
2.71709692E+00
-6.58451989E+03
-2.29856489E-08
NH3+ cation
2.58855213E+00
1.12470081E+05
-9.01954415E-09
NH2OH
3.88112502E+00
-6.86018419E+03
-1.96668262E-08
NH4+
1.31570332E+00
7.58200207E+04
-3.69420221E-08

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

0.56345867E-02-0.19763269E-05 0.31384602E-09-0.18569992E-13
0.60423912E+01 0.44307579E+01-0.70044845E-02 0.32429410E-04
0.13059948E-10-0.10252553E+05 0.32967779E+01-0.90203752E+04
T09/09N 1.H 2.O 1. 0.G 200.000 6000.000 1000.
5.16219354E-03-1.76387387E-06 2.75052692E-10-1.60643143E-14
4.30933053E+00 3.93201139E+00-1.64028165E-04 1.39161409E-05
6.00352834E-12 6.71178975E+03 4.58837038E+00 7.97044877E+03
A12/04H 3.N 1. 0. 0.G 200.000 6000.000 1000.
6.14750045E-03-2.00328925E-06 3.01334626E-10-1.71227204E-14
9.59574081E+00 4.46075151E+00-5.68781763E-03 2.11411484E-05
6.89500555E-12-6.70753514E+03-1.34450793E+00-5.48041917E+03
RUS 89N 1.H 3. 0. 0.G 200.000 6000.000 1000.
5.56856338E-03-1.76886396E-06 2.67417260E-10-1.52731419E-14
6.09289837E+00 4.30177808E+00-4.77127330E-03 2.19341619E-05
8.28992268E-12-6.74806394E+03-6.90644393E-01-5.52528050E+03
T09/09N 1.H 3.E -1. 0.G 298.150 6000.000 1000.
5.74163681E-03-1.86472122E-06 2.79719766E-10-1.58594375E-14
7.60835234E+00 3.62055372E+00 6.38852979E-04 8.28649096E-06
3.20297454E-12 1.12286783E+05 2.80176176E+00 1.13451544E+05
ATcT/AN 1.H 3.O 1. 0.G 200.000 6000.000 1000.
8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14
3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05
8.82516590E-12-6.58148481E+03 7.93293571E+00-5.28593988E+03
ATcT AN 1.H 4.E -1. 0.G 298.150 6000.000 1000.
9.64926655E-03-3.29049612E-06 5.12045458E-10-2.98499121E-14
1.20930966E+01 5.02209414E+00-1.17099068E-02 3.97600414E-05
1.20264627E-11 7.53952917E+04-4.20522854E+00 7.66561108E+04

NH4CL(II)
j 9/65N 1.H 4.CL 1. 0.S 298.150 457.700 298.150
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.82094487E+00-6.42535124E-03 9.38557161E-05
-1.07607330E-07 0.00000000E+00-4.01964847E+04-2.87592223E+01-3.78318145E+04
NH4CL(III)
j 9/65N 1.H 4.CL 1. 0.S 457.700 1500.000 1000.
7.62510977E+00-4.60407325E-03 3.40998570E-05-2.58306256E-08 6.09788815E-12
-3.93510431E+04-2.99939072E+01 1.70591184E+00 3.07824016E-02-4.40955907E-05
4.81012897E-08-1.91058564E-11-3.85021633E+04-3.73732308E+00-3.78318145E+04
NH4CLO4(I)
J12/62N 1H 4CL 1O 4S 200.000 513.150 200.

1
2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 6.35703886E+00 4.13638533E-02-5.92805489E-05
8.96504531E-08-4.96854073E-11-3.89362027E+04-2.44599186E+01-3.55723861E+04
NH4CLO4(II)
J12/62N 1H 4CL 1O 4S 513.150 1500.000 1000.

2
3
4
1

1.55208289E+02-1.85584191E-01 7.02879745E-05 0.00000000E+00 0.00000000E+00

-1.10827457E+05-8.51152444E+02 2.57678288E+03-1.79847751E+01 4.36807324E-02
-4.44267613E-05 1.61939332E-08-3.01717712E+05-1.08243913E+04-3.55723861E+04
NO
RUS 89N 1O 1
0
0G 200.000 6000.000 1000.

2
3
4
1

3.26071234E+00 1.19101135E-03-4.29122646E-07 6.94481463E-11-4.03295681E-15

9.92143132E+03 6.36900518E+00 4.21859896E+00-4.63988124E-03 1.10443049E-05
-9.34055507E-09 2.80554874E-12 9.84509964E+03 2.28061001E+00 1.09770882E+04
NO+
RUS 89N 1O 1E -1
0G 298.150 6000.000 1000.

2
3
4
1

2.94587702E+00 1.40325260E-03-4.95503196E-07 7.95948973E-11-4.72076668E-15

1.18244340E+05 6.70644634E+00 3.69301231E+00-1.34229158E-03 2.67343395E-06
-1.02609308E-09-6.95610492E-14 1.18103055E+05 3.09126691E+00 1.19166025E+05
NOT 1/11N 1.O 1.E 1. 0.G 298.150 6000.000 1000.
3.68353190E+00 1.42449521E-02-3.15197951E-07 5.33094096E-11-3.29420074E-15
8.04079501E+03 3.86332852E+00 3.56601901E+00 1.16695938E-02 8.25578308E-06
-9.10347890E-09 3.27538426E-12 8.22245476E+03 5.19753973E+00 9.86083365E+03
NOCL
ATcT/AN 1.O 1.CL 1. 0.G 200.000 6000.000 1000.
6.17974764E+00 2.86794479E-04 1.72637356E-07-3.01424760E-11 9.00332651E-16
4.24508262E+03-4.32250346E+00 3.23254446E+00 1.18880467E-02-2.10711856E-05
1.95533925E-08-6.99286074E-12 4.97580248E+03 1.02773094E+01 6.31714918E+03
NOF
L 5/95N 1O 1F 1
0G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.52530781E+01 0.19000792E-02-0.75667187E-06 0.15514137E-09-0.10897571E-13

-0.96262527E+04-0.98536249E+00 0.28886971E+01 0.10359580E-01-0.13880734E-04
0.10416535E-07-0.32433490E-11-0.90357928E+04 0.10837381E+02-0.78176585E+04
NOF3
RUS 89N 1O 1F 3
0G 200.000 6000.000 1000.

2
3
4
1

0.10122162E+02 0.29210198E-02-0.11381315E-05 0.19369199E-09-0.12021234E-13

-0.26123657E+05-0.26256953E+02-0.15692449E+00 0.44229130E-01-0.68789152E-04
0.52715545E-07-0.15911878E-10-0.23898778E+05 0.23733541E+02-0.22490802E+05
NO2
L 7/88N 1O 2
0
0G 200.000 6000.000 1000.

2
3
4
1

0.48847540E+01 0.21723955E-02-0.82806909E-06 0.15747510E-09-0.10510895E-13

0.23164982E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04
-0.20475426E-07 0.78350564E-11 0.28966180E+04 0.63119919E+01 0.41124701E+04
NO2+
ATcT AN 1.O 2.E -1. 0.G 298.150 6000.000 1000.
4.34739782E+00 2.51040238E-03-9.39355569E-07 1.54999215E-10-9.19955387E-15
1.14465056E+05 2.74113794E+00 3.56214086E+00 3.43628731E-03-1.19400585E-07
-1.31592209E-09 5.01138796E-13 1.14779715E+05 7.19236092E+00 1.15991081E+05
NO2ATcT AN 1.O 2.E 1. 0.G 298.150 6000.000 1000.
5.05329295E+00 2.07555669E-03-8.70003158E-07 1.61074272E-10-1.03448075E-14
-2.48799387E+04-1.54065148E+00 3.09783735E+00 3.70485651E-03 5.92940718E-06
-1.09497497E-08 4.62722459E-12-2.41554110E+04 9.48236787E+00-2.30341896E+04
NO2 cyclo N(OO) T10/11N 1.O 2. 0. 0.G 200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

5.45920936E+00 1.55554384E-03-6.04009241E-07
4.03692954E+04-2.74941490E+00 3.16383599E+00
-1.01782549E-08 4.90582048E-12 4.11173009E+04
NO2+ cyclo N(OO) T10/11N 1.O 2.E -1. 0.G
5.35836539E+00 1.65038284E-03-6.39207627E-07
1.62270739E+05-2.97338391E+00 2.63730101E+00
2.20393122E-09 4.65663860E-14 1.63037571E+05
NO2-cyclo N(OO)- T10/11N 1.O 2.E 1. 0.G
5.03319187E+00 1.97977316E-03-7.67208382E-07
3.26079118E+04-1.29860344E+00 3.32022287E+00
-1.25782115E-08 5.04417267E-12 3.33053321E+04
NO2CL
L 5/95N 1O 2CL 1
0G

1.02552143E-10-6.35419893E-15
5.03834062E-03 3.57719973E-06
9.73195334E+00 4.22983435E+04
298.150 6000.000 1000.
1.08352228E-10-6.70614295E-15
9.02405494E-03-7.44066687E-06
1.11382760E+01 1.64163613E+05
298.150 6000.000 1000.
1.30083825E-10-8.05220077E-15
2.33475938E-03 8.24684481E-06
8.64519660E+00 3.44494143E+04
200.000 6000.000 1000.

2
3
4
1
2
3
4
1
2
3
4
1

0.73973930E+01 0.26288293E-02-0.10108361E-05 0.17126196E-09-0.10596506E-13

-0.11593163E+04-0.10963487E+02 0.23950579E+01 0.19208111E-01-0.23484888E-04
0.15177254E-07-0.41194825E-11 0.11500810E+03 0.14274389E+02 0.15033959E+04
NO2F
L 5/95N 1O 2F 1
0G 200.000 6000.000 1000.

2
3
4
1

0.70399495E+01 0.29695800E-02-0.11442077E-05 0.19364501E-09-0.11972566E-13

-0.15731594E+05-0.10688099E+02 0.18781432E+01 0.17625040E-01-0.15399750E-04
0.47606145E-08 0.18294737E-12-0.14326397E+05 0.15869654E+02-0.13109612E+05
NO3
ATcT/AN 1.O 3. 0. 0.G 200.000 6000.000 1000.
7.48347702E+00 2.57772064E-03-1.00945831E-06 1.72314063E-10-1.07154008E-14
6.12990474E+03-1.41618136E+01 2.17359330E+00 1.04902685E-02 1.10472669E-05
-2.81561867E-08 1.36583960E-11 7.81290905E+03 1.46022090E+01 8.97563416E+03
NO3+
T09/09N 1.O 3.E -1. 0.G 298.150 6000.000 1000.
7.35799538E+00 2.67096283E-03-1.03781441E-06 1.76272387E-10-1.09243947E-14
1.52774118E+05-1.28565412E+01 3.59690725E+00 1.02349640E-02-2.16756198E-06
-5.75967671E-09 3.25185928E-12 1.53961219E+05 7.28796163E+00 1.55459552E+05
NO3ATcT AN 1.O 3.E 1. 0.G 298.150 6000.000 1000.
6.88404855E+00 3.16062776E-03-1.23048672E-06 2.09257769E-10-1.29795331E-14
-4.02238537E+04-1.17087162E+01 1.21258706E+00 1.71545064E-02-1.05270150E-05
-1.16077079E-09 2.33116021E-12-3.85768096E+04 1.79933787E+01-3.75470112E+04
NO3F
tpis89N 1.O 3.F 1. 0.G 200.000 6000.000 1000.
9.81194634E+00 3.56384426E-03-1.54193709E-06 2.76332030E-10-1.76582839E-14
-1.83566847E+03-2.29455314E+01 2.32519301E+00 2.66015568E-02-2.91415836E-05
1.55904588E-08-3.28309775E-12 1.56666954E+02 1.52448900E+01 1.80407504E+03
NT Tritium Nitro T10/10H 3.N 1. 0. 0.G 200.000 5000.000 1000.
2.99610472E+00 1.63080232E-03-6.66111495E-07 1.26582270E-10-8.93609348E-15
6.15125839E+04 5.40275763E+00 3.64941809E+00-1.35995625E-03 3.60683620E-06
-2.00394079E-09 1.86084469E-13 6.14239605E+04 2.40553270E+00 6.24795826E+04
N2 REF ELEMENT
G 8/02N 2. 0. 0. 0.G 200.000 6000.000 1000.
2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15
-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07
2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00
N2+
tpis89N 2.E -1. 0. 0.G 298.150 6000.000 1000.
3.58661363E+00 2.53071949E-04 1.84778214E-07-4.55257223E-11 3.26818029E-15
1.80390994E+05 3.09584143E+00 3.77540711E+00-2.06459157E-03 4.75752301E-06
-3.15664228E-09 6.70509973E-13 1.80481115E+05 2.69322178E+00 1.81551099E+05
N2T 6/11N 2.E 1. 0. 0.G 298.150 6000.000 1000.
3.22742443E+00 1.23537087E-03-4.55435807E-07 7.56108931E-11-4.61337139E-15
2.17769831E+04 5.78001987E+00 3.87906227E+00-3.16854857E-03 8.46825165E-06
-7.28825741E-09 2.18784907E-12 2.17552170E+04 3.12724800E+00 2.28323738E+04
N2D2,cis
g 6/01N 2.D 2. 0. 0.G 200.000 6000.000 1000.
4.51455406E+00 5.18901136E-03-1.93684182E-06 3.20575724E-10-1.95208436E-14
2.25118040E+04-9.52667764E-01 3.87335926E+00-2.62328993E-03 2.63075876E-05
-3.13008811E-08 1.18110027E-11 2.31835992E+04 4.74949032E+00 2.43979898E+04
N2F2
RUS 89N 2F 2
0
0G 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

0.79266250E+01 0.21002389E-02-0.81722252E-06 0.13894835E-09-0.86178747E-14

0.47212571E+04-0.14265182E+02 0.26944269E+01 0.19996317E-01-0.25239401E-04

0.15967248E-07-0.40786186E-11 0.60030677E+04 0.11933973E+02 0.75018251E+04
N2F4
RUS 89N 2F 4
0
0G 200.000 6000.000 1000.

3
4
1

0.13251312E+02 0.28400333E-02-0.11179520E-05 0.19147494E-09-0.11934318E-13

-0.73226616E+04-0.39550630E+02 0.13352845E+01 0.47397540E-01-0.66795981E-04
0.45073083E-07-0.11856992E-10-0.46441011E+04 0.19044610E+02-0.26459767E+04
N2H
T 8/11N 2.H 1. 0. 0.G 200.000 6000.000 1000.
3.42744423E+00 3.23295234E-03-1.17296299E-06 1.90508356E-10-1.14491506E-14
2.87676026E+04 6.39209233E+00 4.25474632E+00-3.45098298E-03 1.37788699E-05
-1.33263744E-08 4.41023397E-12 2.87932080E+04 3.28551762E+00 3.00058572E+04
N2HT 9/11N 2.H 1.E 1. 0.G 298.150 6000.000 1000.
5.30541037E+00 1.58633107E-03-5.88188542E-07 9.69276999E-11-5.88438811E-15
1.86066309E+04-2.79110083E+00 3.80587024E+00 8.75013564E-03-1.48964077E-05
1.32707617E-08-4.53576366E-12 1.89061925E+04 4.29885227E+00 2.03223040E+04
N2H2 equil & transT 9/11N 2.H 2. 0. 0.G 200.000 6000.000 1000.
1.31115117E+00 9.00187208E-03-3.14911824E-06 4.81449581E-10-2.71897891E-14
2.33863341E+04 1.64091067E+01 4.91066031E+00-1.07791880E-02 3.86516489E-05
-3.86501698E-08 1.34852134E-11 2.28241901E+04 9.10273396E-02 2.40806734E+04
N2H2 cis
T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 1000.
2.87600250E+00 6.27712625E-03-2.23961837E-06 3.59792585E-10-2.14616843E-14
2.54649752E+04 7.74691613E+00 4.94282396E+00-1.07739394E-02 3.75169145E-05
-3.70654197E-08 1.26314619E-11 2.54972273E+04-4.55416953E-02 2.67562370E+04
N2H2 Isodiazene T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 1000.
3.05903670E+00 6.18382347E-03-2.22171165E-06 3.58539206E-10-2.14532905E-14
3.48530149E+04 6.69893515E+00 4.53204001E+00-7.32418578E-03 3.00803713E-05
-3.04000551E-08 1.04700639E-11 3.49580003E+04 1.51074195E+00 3.61943157E+04
H2NN+ Isodiazene+ T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 1000.
3.34602400E+00 5.73212746E-03-2.01458746E-06 3.20335772E-10-1.89703847E-14
1.36248437E+05 5.93161674E+00 3.58647166E+00-6.08384858E-04 1.56024499E-05
-1.73452851E-08 6.12967776E-12 1.36492576E+05 6.15403501E+00 1.37641304E+05
H2NN- Isodiazene- T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 1000.
3.34602399E+00 5.73212746E-03-2.01458745E-06 3.20335772E-10-1.89703847E-14
4.35971566E+04 7.53949239E+00 3.58647166E+00-6.08384858E-04 1.56024499E-05
-1.73452851E-08 6.12967776E-12 4.38412949E+04 7.76191064E+00 4.49900235E+04
HNNH+ Trans
T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 1000.
3.57178010E+00 5.46797280E-03-1.90456137E-06 3.00911937E-10-1.77375892E-14
1.34704183E+05 4.60091497E+00 2.86378242E+00 4.99211975E-03 3.52875642E-06
-6.68371349E-09 2.71742078E-12 1.35038126E+05 8.89520274E+00 1.36133097E+05
HNNH+ cis
T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 1000.
3.85535409E+00 5.22548980E-03-1.81889226E-06 2.87172171E-10-1.69168204E-14
1.37634756E+05 3.15153748E+00 2.10074774E+00 1.15574726E-02-1.13014190E-05
7.05066693E-09-1.87526131E-12 1.38065008E+05 1.18912972E+01 1.39118240E+05
HNNH- trans
T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 1000.
3.88892008E+00 5.33929108E-03-1.89422143E-06 3.03125521E-10-1.80319641E-14
2.92425929E+04 3.18756505E+00 3.03931786E+00 3.58024679E-03 8.30143311E-06
-1.19080195E-08 4.60610505E-12 2.97011246E+04 8.63197375E+00 3.08184126E+04
HNNH- cis
HF T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 1000.
4.11844797E+00 5.18947401E-03-1.85278876E-06 2.97750819E-10-1.77641683E-14
3.10228860E+04 2.17323396E+00 3.40378874E+00 3.66969815E-03 6.39821150E-06
-9.21872788E-09 3.48214936E-12 3.14262367E+04 6.80138192E+00 3.26441366E+04
NH2NO2 NITRAMIDE RUS 89H 2N 2O 2
0G 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

7.38890844E+00 7.65188287E-03-2.75087184E-06
-6.21766970E+03-1.32736914E+01 2.17310160E+00
-2.76714916E-08 1.29868784E-11-4.45906123E+03
N2H3 Rad.
T 7/11N 2.H 3. 0. 0.G
4.04483566E+00 7.31130186E-03-2.47625799E-06
2.53241420E+04 2.88423392E+00 3.42125505E+00
-2.99727732E-08 1.20978970E-11 2.58198956E+04

2
3
4
1
2
3
4

4.44623197E-10-2.66488354E-14
1.43162238E-02 1.09031816E-05
1.53831146E+01-3.12706341E+03
200.000 6000.000 1000.
3.83733021E-10-2.23107573E-14
1.34901590E-03 2.23459071E-05
7.83176309E+00 2.70438066E+04

N2H3+ Hydrazine T 9/11N 2.H 3.E -1. 0.G 298.150 6000.000 1000.
2.74694805E+00 8.67643281E-03-3.01394709E-06 4.75499055E-10-2.80062163E-14
1.14603742E+05 8.73712431E+00 4.09149423E+00-6.60706000E-03 3.57875663E-05
-3.74749964E-08 1.30599225E-11 1.14837143E+05 4.71024744E+00 1.16011647E+05
N2H3- Hydrazine T 9/11N 2.H 3.E 1. 0.G 298.150 6000.000 1000.
4.31819349E+00 7.49658842E-03-2.63766465E-06 4.19636775E-10-2.48575542E-14
2.81679973E+04 1.33094439E+00 3.16671545E+00 7.58921669E-03 3.22598094E-06
-7.49040789E-09 3.08039129E-12 2.86750740E+04 8.12099117E+00 2.99717001E+04
N2H4(L) Hydrazin J12/65N 2H 4
0
0L 200.000 800.000 800.

1
2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 1.20310475E+01-1.58854987E-02 7.53502039E-05
-9.15945394E-08 4.07674892E-11 2.67428635E+03-5.18137624E+01 6.05923187E+03
N2H4 HYDRAZINE
L 5/90N 2H 4
0
0G 200.000 6000.000 1000.

2
3
4
1

4.93957357E+00 8.75017187E-03-2.99399058E-06 4.67278418E-10-2.73068599E-14

9.28265548E+03-2.69439772E+00 3.83472149E+00-6.49129555E-04 3.76848463E-05
-5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 1.14474575E+04
N2H4+ Hydrazine T 9/11N 2.H 4.E -1. 0.G 298.150 6000.000 1000.
5.04798681E+00 8.32203812E-03-2.76920077E-06 4.23825658E-10-2.44230299E-14
1.03704893E+05-3.51749255E+00 2.25889251E+00 1.36919124E-02-1.85454161E-06
-6.85379370E-09 3.75775716E-12 1.04567132E+05 1.14020125E+01 1.05821029E+05
NH4NO3(IV)
tpis89N 2.H 4.O 3. 0.C 256.200 298.150 298.15
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.29547150E+02 1.81866355E+00-8.94421296E-03
2.02563499E-05-1.74314429E-08-3.89655352E+04 4.67032673E+02-4.39713224E+04
NH4NO3(IV)
G10/02N 2.H 4.O 3. 0.C 298.150 305.380 305.38
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.86564933E+00 3.64302887E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.73393723E+04-2.61436244E+01-4.39713224E+04
NH4NO3(III)
G10/02N 2.H 4.O 3. 0.C 305.380 357.250 357.25
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.23313821E+00 2.33327039E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.69417938E+04-2.92985169E+01-4.39713224E+04
NH4NO3(II)
G10/02N 2.H 4.O 3. 0.C 357.250 399.000 399.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.02320522E+01-1.76799354E-01 0.00000000E+00
4.52882972E-07 0.00000000E+00-5.47863351E+04-2.75780621E+02-4.39713224E+04
NH4NO3(I)
G10/02N 2.H 4.O 3. 0.C 399.000 442.850 442.85
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.29532588E+01 1.56353170E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.78370128E+04-5.84851082E+01-4.39713224E+04
NH4NO3(L)
G10/02N 2.H 4.O 3. 0.C 442.850 900.000 900.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.93637388E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.84379330E+04-8.90300528E+01-4.39713224E+04
N2O
L 7/88N 2O 1
0
0G 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

0.48230729E+01 0.26270251E-02-0.95850872E-06 0.16000712E-09-0.97752302E-14

0.80734047E+04-0.22017208E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04
0.96819803E-08-0.29307182E-11 0.87417746E+04 0.10757992E+02 0.98141682E+04
N2O+
J12/70N 2O 1E -1
0G 298.150 6000.000 1000.

2
3
4
1

0.55285660E+01 0.19596138E-02-0.75377712E-06
0.15842390E+06-0.44187923E+01 0.32869103E+01
0.73292750E-09 0.29823434E-12 0.15910253E+06
N2O cyclo O(NN) T10/11N 2.O 1. 0. 0.G
5.30338667E+00 1.65205210E-03-6.27741084E-07
4.03845005E+04-2.02052688E+00 3.41661581E+00
9.92350655E-09-3.33762962E-12 4.08582555E+04

2
3
4
1
2
3
4

0.12704886E-09-0.78022397E-14
0.74022215E-02-0.48666444E-05
0.74013737E+01 0.16037012E+06
200.000 6000.000 1000.
1.05115848E-10-6.45213413E-15
8.60085874E-03-1.21769901E-05
7.39863980E+00 4.21696528E+04

N2O+ O(NN)+ cycl T10/11N 2.O 1.E -1. 0.G

5.33554683E+00 1.65668323E-03-6.37905849E-07
1.79791741E+05-2.12467310E+00 2.74689461E+00
5.91929724E-09-1.41000600E-12 1.80482011E+05
N2O- O(NN)- cycl T10/11N 2.O 1.E 1. 0.G
5.59139743E+00 1.42679504E-03-5.55079528E-07
9.34126250E+03-3.36642832E+00 2.64781275E+00
4.81418366E-09-7.88188960E-13 1.01242088E+04
N2O3
L 4/90N 2O 3
0
0G

298.150 6000.000 1000.

1.07733689E-10-6.65138971E-15
9.65277081E-03-1.04535501E-05
1.10824883E+01 1.81648708E+05
298.150 6000.000 1000.
9.43596949E-11-5.85139723E-15
1.02374979E-02-1.03596841E-05
1.16810435E+01 1.12862935E+04
200.000 6000.000 1000.

1
2
3
4
1
2
3
4
1

9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14

7.27160146E+03-1.55361904E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05
1.73060735E-08-6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04
N2O3+
ATcT/AN 2.O 3.E -1. 0.G 298.150 6000.000 1000.
9.25815628E+00 3.58625676E-03-1.34956361E-06 2.24572549E-10-1.37255559E-14
1.21553684E+05-1.57010434E+01 7.20942869E+00 8.16248467E-03-4.97073757E-06
1.63966869E-09-3.35148057E-13 1.22231866E+05-4.70591859E+00 1.24703320E+05
N2O3- ONONOT 9/11N 2.O 3.E 1. 0.G 298.150 6000.000 1000.
1.01755814E+01 1.89076587E-03-7.37782071E-07 1.18497726E-10-6.98566653E-15
-1.66739068E+04-2.08612575E+01 2.89324483E+00 3.19808640E-02-5.05683173E-05
3.86459138E-08-1.15116280E-11-1.51573664E+04 1.43021997E+01-1.32491271E+04
N2O4 O2NNO2
ATcT AN 2.O 4. 0. 0.G 200.000 6000.000 1000.
1.15752932E+01 4.01615532E-03-1.57178022E-06 2.68273657E-10-1.66921538E-14
-2.96111235E+03-3.19488625E+01 3.02002271E+00 2.95904359E-02-3.01342572E-05
1.42360526E-08-2.44100411E-12-6.79238803E+02 1.18059620E+01 1.29712996E+03
N2O4 ONONO2
T 9/11N 2.O 4. 0. 0.G 200.000 6000.000 1000.
1.16087956E+01 4.35184794E-03-1.77836774E-06 3.10967025E-10-1.96385003E-14
1.86449781E+03-3.12108726E+01 2.97565571E+00 2.97669896E-02-3.21501150E-05
1.89019097E-08-5.02083573E-12 4.26648639E+03 1.32487955E+01 6.22766705E+03
N2O5
ATcT AN 2.O 5. 0. 0.G 200.000 6000.000 1000.
1.31108043E+01 4.87436380E-03-1.87548689E-06 3.16374735E-10-1.95927279E-14
-2.85932484E+03-3.46877475E+01 3.68767456E+00 3.92120802E-02-5.53770082E-05
4.20097925E-08-1.31260758E-11-5.73270648E+02 1.21967861E+01 1.85663376E+03
N3
T 7/11N 3. 0. 0. 0.G 200.000 6000.000 1000.
4.64110774E+00 2.76960647E-03-1.04917579E-06 1.75340743E-10-1.07482727E-14
5.23730860E+04-9.40233115E-01 2.86063087E+00 4.24883043E-03 5.14574004E-06
-1.01478684E-08 4.41879795E-12 5.30438720E+04 9.11586663E+00 5.41131107E+04
N3+ cation
T 7/11N 3.E -1. 0. 0.G 298.150 6000.000 1000.
5.48199577E+00 2.01665176E-03-7.78258436E-07 1.31617313E-10-8.13320494E-15
1.81240003E+05-6.06985591E+00 3.67011652E+00 4.59806506E-03 1.39108363E-06
-5.02694961E-09 2.21155760E-12 1.81883765E+05 3.94467784E+00 1.83185780E+05
N3- anion
T 7/11N 3.E 1. 0. 0.G 298.150 6000.000 1000.
4.73550286E+00 2.67431169E-03-1.01221572E-06 1.69074578E-10-1.03605229E-14
2.04280987E+04-2.69430895E+00 2.24780799E+00 9.62809932E-03-8.68930659E-06
4.35991076E-09-9.90198590E-13 2.11461886E+04 1.02228504E+01 2.21756904E+04
N3H
T 8/11N 3.H 1. 0. 0.G 200.000 6000.000 1000.
5.14700198E+00 4.30561405E-03-1.52704650E-06 2.46295940E-10-1.47144292E-14
3.31669284E+04-2.25528569E+00 2.88510835E+00 9.44343949E-03-3.87921021E-06
-1.89401832E-09 1.60183173E-12 3.38557332E+04 9.71687992E+00 3.50984003E+04
N3H+
T10/09N 3.H 1.E -1. 0.G 298.150 6000.000 1000.
5.48240066E+00 3.98306584E-03-1.42299366E-06 2.28910184E-10-1.36707246E-14
1.58474021E+05-2.94894344E+00 2.96333250E+00 1.21712494E-02-1.24251462E-05
7.52351680E-09-1.97524022E-12 1.59135044E+05 9.82391246E+00 1.60463695E+05
N4 tetrahedral
T 1/11N 4. 0. 0. 0.G 200.000 6000.000 1000.
7.15691220E+00 2.89928446E-03-1.13238242E-06 1.92969207E-10-1.19859634E-14
8.85495471E+04-1.48667043E+01 2.77366606E+00 4.12793650E-03 2.67193178E-05
-4.36895566E-08 1.91734338E-11 9.01681146E+04 1.00883389E+01 9.13373341E+04
N4 cyclo
T 1/11N 4. 0. 0. 0.G 200.000 6000.000 1000.
6.80513331E+00 2.81576221E-03-1.00233607E-06 1.60579172E-10-9.55374263E-15
9.10023549E+04 4.96882415E+00 7.98733915E+00 3.57879133E-04-2.65837949E-06

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

6.29744319E-09-3.21469711E-12 9.07079178E+04-1.15599522E+00 9.30926899E+04

N4+ cyclo
T 1/11N 4.E -1. 0. 0.G 298.150 6000.000 1000.
7.05285816E+00 2.91094469E-03-1.11573999E-06 1.87883944E-10-1.15769013E-14
2.14540545E+05-1.12429353E+01 3.32596515E+00 1.43909181E-02-1.56797253E-05
9.52287848E-09-2.53566648E-12 2.15553183E+05 7.82290640E+00 2.17063543E+05
N4- tetrahedral T 1/11N 4.E 1. 0. 0.G 298.150 6000.000 1000.
7.86138242E+00 2.19180621E-03-8.58586214E-07 1.46591497E-10-9.11717849E-15
8.76664271E+04-1.67097760E+01 1.07361829E+00 2.52640268E-02-3.14210740E-05
1.88472066E-08-4.43170099E-12 8.93149398E+04 1.72595684E+01 9.05154964E+04
Na(cr) REF ELEME CODA89NA 1. 0. 0. 0.S 200.000 371.010 371.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.23954242E+00 2.00562189E-02-7.36418252E-05
1.02712149E-07 0.00000000E+00-8.13320916E+02-4.50651391E+00 0.00000000E+00
Na(L)
CODA89NA 1. 0. 0. 0.L 371.010 2300.000 1000.
4.59858543E+00-2.42459406E-03 1.32453794E-06-4.12375317E-11 6.40167081E-15
-9.98535534E+02-1.86257127E+01 4.32382419E+00-1.41145451E-03-1.31068846E-07
9.17457679E-10-2.35065070E-13-9.36522263E+02-1.72722638E+01 0.00000000E+00
Na(g)
L 4/93NA 1. 0. 0. 0.G 200.000 6000.000 1000.
2.39858879E+00 2.15466997E-04-1.49077568E-07 3.66821795E-11-1.66036037E-15
1.21943069E+04 4.79181120E+00 2.50000005E+00-4.98492323E-10 1.76034086E-12
-2.54461602E-15 1.27603872E-18 1.21597752E+04 4.24402773E+00 1.29051502E+04
Na+
J12/83NA 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
7.25413250E+04 3.55084504E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.25413250E+04 3.55084504E+00 7.32867000E+04
NaO2(cr)
g10/99NA 1.O 2. 0. 0.S 223.300 825.000 825.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 7.54127423E+00 3.80335101E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00-3.38083831E+04-3.01616219E+01-3.13909058E+04
NaO2(L)
g10/99NA 1.O 2. 0. 0.C 825.000 6000.000 1000.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.37493475E+04-5.41597781E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-3.37493475E+04-5.41597781E+01-3.13909058E+04
Na2O(c)
tpis82NA 2.O 1. 0. 0.C 200.000 1023.000 1000.
6.63342399E+00 4.38693794E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
-5.17901724E+04-2.96037620E+01 2.13670153E+00 3.91995544E-02-8.50796105E-05
8.70574354E-08-3.22937189E-11-5.16455031E+04-1.17600303E+01-4.98610261E+04
Na2O(b)
tpis82NA 2.O 1. 0. 0.C 1023.000 1243.000 1023.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-5.48589789E+04-6.23537805E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04
Na2O(a)
tpis82NA 2.O 1. 0. 0.C 1243.000 1405.000 1243.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-5.37765339E+04-6.14829479E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04
Na2O(L)
tpis82NA 2.O 1. 0. 0.C 1405.000 6000.000 1405.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-4.94467538E+04-5.84012538E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04
Na2O
tpis82NA 2.O 1. 0. 0.G 200.000 6000.000 1000.
7.22445198E+00 2.89517146E-04-1.15117270E-07 1.98465646E-11-1.24263508E-15
-4.22757052E+03-8.78254668E+00 4.47778382E+00 1.41517070E-02-2.77158315E-05
2.49680245E-08-8.46422797E-12-3.75620660E+03 3.92861915E+00-1.99167852E+03
Na2O2(a)
J 6/68NA 2.O 2. 0. 0.S 300.000 785.000 785.
4.58152780E+00 3.24559100E-02-5.11542010E-05 4.26639790E-08-1.39916370E-11
-6.41610530E+04-2.24554530E+01 4.58152780E+00 3.24559100E-02-5.11542010E-05
4.26639790E-08-1.39916370E-11-6.41610530E+04-2.24554530E+01-6.17267448E+04
Na2O2(b)
J 6/68NA 2.O 2. 0. 0.S 785.000 5000.000 1000.
1.36626800E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-6.56325710E+04-6.68415510E+01 1.36626800E+01 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
3

0.00000000E+00 0.00000000E+00-6.56325710E+04-6.68415510E+01 0.00000000E+00

Na2O2
tpis82NA 2.O 2. 0. 0.G 200.000 6000.000 1000.
9.21957197E+00 8.15028187E-04-3.22899643E-07 5.55379639E-11-3.47171888E-15
-1.78763564E+04-1.83857287E+01 3.05970354E+00 3.03186611E-02-5.67612449E-05
4.96461240E-08-1.64994770E-11-1.67539681E+04 1.04744807E+01-1.49053095E+04
NE REF ELEMENT
g 5/97NE 100 0
0
0G 200.000 6000.000 1000.

4
1
2
3
4
1

2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

-7.45375000E+02 3.35532272E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532272E+00 0.00000000E+00
Ne+
g 3/97NE 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.89659836E+00-3.51984734E-04 1.26030599E-07-2.02696042E-11 1.20889482E-15
2.50144008E+05 2.60525287E+00 1.94150245E+00 4.40493934E-03-8.59235286E-06
7.02349108E-09-2.12599650E-12 2.50291271E+05 6.98897045E+00 2.51002879E+05
Ni(cr)
J12/76NI 1
0
0
0S 200.000 631.000 631.

2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00 3.92097614E+00-2.34184719E-02 1.34230145E-04
-2.75971639E-07 1.98530861E-10-8.62387206E+02-1.56856186E+01 0.00000000E+00
Ni(cr)
j12/76NI 1. 0. 0. 0.C 631.000 1728.000 1000.
4.74937907E+01-1.27190456E-01 1.36757995E-04-6.43326525E-08 1.12738627E-11
-1.30199931E+04-2.42569730E+02 2.16764993E+01-4.22985698E-02 2.46246101E-05
0.00000000E+00 0.00000000E+00-6.09924048E+03-1.11681145E+02 0.00000000E+00
Ni(cr)
j12/76NI 1. 0. 0. 0.C 1728.000 6000.000 1728.
4.67989094E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.14677786E+02-2.33343262E+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
Ni
g 8/97NI 1. 0. 0. 0.G 200.000 6000.000 1000.
3.26364752E+00-3.07959067E-04 3.17844397E-08 3.20016813E-12-1.59348857E-16
5.06819143E+04 3.20616552E+00 3.17256294E+00-3.68116242E-03 1.18225380E-05
-1.34698808E-08 5.14645597E-12 5.08682965E+04 4.51755523E+00 5.17308422E+04
NiO Solid-A
B /89NI 1O 1
0
0S 298.150 525.000 525.

2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00-1.57324752E+01 1.79860646E-01-5.57051845E-04
7.23393852E-07-2.80704261E-10-6.79031544E+02 5.95039043E+01-9.99938661E+02
NiO Solid-B
B /89NI 1O 1
0
0S 525.000 565.000 565.

2
3
4
1

0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

0.00000000E+00 0.00000000E+00-4.05614678E+00 2.02539491E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.82561755E+02 2.29564525E+01-9.99938661E+02
NiO Solid-C
B /89NI 1O 1
0
0S 565.000 2228.000 1000.

2
3
4
1

8.54519666E+00-6.01462324E-03 5.06266530E-06-1.02231132E-09-5.77542484E-14
-3.39816451E+03-4.28164283E+01 5.32267831E+00 7.63070044E-03-1.69937025E-05
1.50561208E-08-4.50262391E-12-2.77681950E+03-2.74214599E+01-9.99938661E+02
NiO Liquid
B /89NI 1O 1
0
0L 2228.000 2500.000 2228.

2
3
4
1

6.50276297E+00 4.91821956E-05-2.06203183E-08 2.87842575E-12 0.00000000E+00

4.43423749E+03-2.91641267E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.99938661E+02
NiS(b)
j12/76NI 1.S 1. 0. 0.C 200.000 652.000 652.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.48316710E-02 4.20532467E-02-1.18129602E-04
1.58075113E-07-7.91414717E-11-1.16873768E+04-2.52382529E+00-1.05675500E+04
NiS(a)
j12/76NI 1.S 1. 0. 0.C 652.000 1249.000 1000.
4.69808334E+00 2.01114132E-03 1.23026727E-06-3.56072371E-10 0.00000000E+00
-1.11620654E+04-1.95664645E+01 4.96907478E+00-4.49498268E-04 6.90626986E-06
-5.44119318E-09 1.59876637E-12-1.11432110E+04-2.05204201E+01-1.05675500E+04
NiS(L)
j12/76NI 1.S 1. 0. 0.C 1249.000 6000.000 1249.

2
3
4
1
2
3
4
1
2
3
4
1

9.23397771E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

-1.10531224E+04-4.57667077E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.05675500E+04
NiS2(cr)
j 3/77NI 1.S 2. 0. 0.C 298.150 1280.000 1000.
7.71830279E+00 2.57632905E-03-6.74649135E-08 1.87736964E-11 0.00000000E+00
-1.82132703E+04-3.60790848E+01 7.75180966E+00 2.48502050E-03 2.35857554E-08
-2.11709867E-11 6.69569503E-15-1.82228260E+04-3.62531179E+01-1.58010033E+04
NiS2(L)
j 3/77NI 1.S 2. 0. 0.C 1280.000 6000.000 1280.
1.09449625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.23447728E+04-4.97194613E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.58010033E+04
Ni3S2(a)
g12/00NI 3.S 2. 0. 0.C 200.000 834.000 834.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.49182800E+00 6.61500757E-02-1.37716381E-04
1.32378639E-07-4.18179374E-11-2.92239821E+04-1.84805899E+01-2.62175883E+04
Ni3S2(b)
g12/00NI 3.S 2. 0. 0.C 834.000 1064.000 1000.
2.61054903E+01-3.54133261E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.11363508E+04-1.31780559E+02 2.62731925E+01-3.86669090E-03 1.57656127E-07
0.00000000E+00 0.00000000E+00-3.11939259E+04-1.32692475E+02-2.62175883E+04
Ni3S2(L)
g12/00NI 3.S 2. 0. 0.C 1064.000 6000.000 1064.
2.27453933E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-2.72006535E+04-1.09906509E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.62175883E+04
Ni3S4(cr)
j 3/77NI 3.S 4. 0. 0.C 298.150 1100.000 1000.
1.46730443E+01 1.72756425E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
-4.13589511E+04-6.63249781E+01 1.46719376E+01 1.72654635E-02 3.17124492E-08
-3.16463407E-11 1.12196161E-14-4.13576580E+04-6.63152666E+01-3.62156038E+04
O
L 1/90O 1
0
0
0G 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

2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16
2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04
O singlet (excite)ATcT AO 1. 0. 0. 0.G 200.000 6000.000 1000.
2.49368475E+00 1.37617903E-05-1.00401058E-08 2.76012182E-12-2.01597513E-16
5.19986304E+04 4.65050950E+00 2.49993786E+00 1.71935346E-07-3.45215267E-10
3.71342028E-13-1.70964494E-16 5.19965317E+04 4.61684555E+00 5.27418934E+04
O+
g 8/97O 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.48542028E+00 2.56978695E-05-1.28833378E-08 1.65525487E-12 1.09933344E-16
1.87940874E+05 4.47425446E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.87935284E+05 4.39337676E+00 1.88680659E+05
Og 1/97O 1.E 1. 0. 0.G 298.150 6000.000 1000.
2.54474869E+00-4.66695513E-05 1.84912357E-08-3.18159223E-12 1.98962956E-16
1.15042089E+04 4.52131015E+00 2.90805921E+00-1.69804907E-03 2.98069955E-06
-2.43835127E-09 7.61229311E-13 1.14357717E+04 2.80339097E+00 1.22492116E+04
OT Tritium Hydro T10/10H 3.O 1. 0. 0.G 200.000 5000.000 1000.
2.88825022E+00 1.64515215E-03-6.50820542E-07 1.20401632E-10-8.33166439E-15
2.33429973E+03 6.39524887E+00 4.08062155E+00-2.87286483E-03 5.10774154E-06
-2.53108754E-09 2.10241069E-13 2.10057394E+03 6.26561997E-01 3.22974523E+03
O2 REF ELEMENT
RUS 89O 2
0
0
0G 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

3.66096065E+00
-1.21597718E+03
-9.68129509E-09
O2 singlet
3.45852381E+00
1.02229063E+04
-1.17254068E-08
O2+

6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15
3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06
3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00
ATcT06O 2. 0. 0. 0.G 200.000 6000.000 1000.
1.04045351E-03-2.79664041E-07 3.11439672E-11-8.55656058E-16
4.15264119E+00 3.78535371E+00-3.21928540E-03 1.12323443E-05
4.17659585E-12 1.02922572E+04 3.27320239E+00 1.13558105E+04
RUS 89O 2E -1
0
0G 298.150 6000.000 1000.

2
3
4
1
2
3
4
1

3.31675922E+00 1.11522244E-03-3.83492556E-07 5.72784687E-11-2.77648381E-15

1.39876823E+05 5.44726469E+00 4.61017167E+00-6.35951952E-03 1.42425624E-05

-1.20997923E-08 3.70956878E-12 1.39742229E+05-2.01326941E-01 1.40937762E+05
O2L 4/89O 2E 1
0
0G 298.150 6000.000 1000.

3
4
1

3.95666294E+00 5.98141823E-04-2.12133905E-07 3.63267581E-11-2.24989228E-15

-7.06287229E+03 2.27871017E+00 3.66442522E+00-9.28741138E-04 6.45477082E-06
-7.74703380E-09 2.93332662E-12-6.87076983E+03 4.35140681E+00-5.77639825E+03
O3
L 5/90O 3
0
0
0G 200.000 6000.000 1000.

2
3
4
1

1.23302914E+01-1.19324783E-02 7.98741278E-06-1.77194552E-09 1.26075824E-13

1.26755831E+04-4.08823374E+01 3.40738221E+00 2.05379063E-03 1.38486052E-05
-2.23311542E-08 9.76073226E-12 1.58644979E+04 8.28247580E+00 1.70545228E+04
O3+
T10/09O 3.E -1. 0. 0.G 298.150 6000.000 1000.
5.79866945E+00 1.23352553E-03-4.83692178E-07 8.26330790E-11-5.14128292E-15
1.61085509E+05-5.15613353E+00 2.09881658E+00 1.31588046E-02-1.49792721E-05
7.85110637E-09-1.50346077E-12 1.62012128E+05 1.35091444E+01 1.63105222E+05
O3g 1/97O 3.E 1. 0. 0.G 298.150 6000.000 1000.
5.95188221E+00 1.08039003E-03-4.24642763E-07 7.26564042E-11-4.52533445E-15
-1.01080130E+04-4.96701318E+00 1.90241113E+00 1.56105437E-02-2.09605956E-05
1.35889864E-08-3.46558506E-12-9.16517169E+03 1.51033864E+01-8.06409518E+03
O3 cyclo O(OO) T10/11O 3. 0. 0. 0.G 200.000 6000.000 1000.
5.58604275E+00 1.44417615E-03-5.64566551E-07 9.62618171E-11-5.98138285E-15
3.07710948E+04-5.17926528E+00 3.43378311E+00 1.41964453E-03 1.53558644E-05
-2.41415041E-08 1.04881449E-11 3.15894262E+04 7.20805753E+00 3.27692191E+04
O4 cyclo
T 1/11O 4. 0. 0. 0.G 200.000 6000.000 1000.
7.98777248E+00 2.07473713E-03-8.15656374E-07 1.39579414E-10-8.69452778E-15
4.49028858E+04-1.75119295E+01 1.90385797E+00 1.65202009E-02-4.81057050E-06
-1.22755219E-08 8.03977166E-12 4.65897886E+04 1.41925069E+01 4.78287312E+04
O4+ cation
T 1/11O 4.E -1. 0. 0.G 298.150 6000.000 1000.
7.57784346E+00 2.48052052E-03-9.71133430E-07 1.65738251E-10-1.03047740E-14
1.70839793E+05-1.46808901E+01 1.15107802E+00 2.15570328E-02-2.10270939E-05
8.21140809E-09-6.49760980E-13 1.72530097E+05 1.81430748E+01 1.73661581E+05
O4- cyclo anion T 1/11O 4.E 1. 0. 0.G 298.150 6000.000 1000.
8.00618937E+00 2.02027580E-03-7.86172513E-07 1.33669567E-10-8.29026235E-15
-1.44401544E+04-1.51237720E+01 3.76742717E+00 1.52352066E-02-1.67050863E-05
8.99679984E-09-1.92867534E-12-1.33342585E+04 6.42680556E+00-1.16645623E+04
OS(cr) REF ELEMEN T 8/10OS 1. 0. 0. 0.S 298.150 3300.000 1000.
3.01993455E+00 2.49424566E-04-1.10850253E-09 5.58953566E-11-2.90167949E-15
-9.26335857E+02-1.34045369E+01 2.16079282E+00 4.66479149E-03-8.62786766E-06
7.57104172E-09-2.44751408E-12-7.89155315E+02-9.46567913E+00 0.00000000E+00
OS(liq) REF ELEME T 8/10OS 1. 0. 0. 0.L 3300.000 6000.000 3300.
6.12731497E+00-1.02820527E-04 3.43934903E-08-5.06002660E-12 2.75979529E-16
-1.51472315E+03-3.49699783E+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
OS(g) Osmium
T 8/10OS 1. 0. 0. 0.G 298.150 6000.000 1000.
1.32541095E+00 1.97569059E-03-6.12810143E-07 9.67721845E-11-5.67804701E-15
9.44560311E+04 1.54025142E+01 2.66552196E+00-1.07846614E-03 2.15585224E-06
-1.50655194E-09 5.43029411E-13 9.40112005E+04 8.21244536E+00 9.47743172E+04
P(cr)
tpis89P 1. 0. 0. 0.C 195.400 317.300 317.300
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.02469686E-01 1.85779346E-02-8.34080744E-05
2.11104875E-07-2.09658893E-10-6.46362570E+02-2.91281028E+00 0.00000000E+00
P(L)
tpis89P 1. 0. 0. 0.C 317.300 6000.000 1000.
3.14149601E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-8.62148564E+02-1.27227472E+01 3.14149601E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-8.62148564E+02-1.27227472E+01 0.00000000E+00
P(cr)Red
T12/09P 1. 0. 0. 0.S 200.000 700.000 1000.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.76622846E+00 3.53677914E-02-1.09883385E-04
1.59207442E-07-8.63243783E-11-2.44839686E+03 5.91488663E+00-2.09994335E+03

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

g 5/97P 1. 0. 0. 0.G 200.000 6000.000 1000.

2.84887484E+00-6.01832614E-04 2.80616108E-07-2.78183070E-11 2.11318457E-16
3.71860272E+04 3.44511877E+00 2.50004371E+00-4.53972684E-07 1.64417443E-09
-2.42831947E-12 1.24575064E-15 3.73206053E+04 5.38414422E+00 3.80659834E+04
P+
g 4/97P 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.87695709E+00-5.37633382E-04 2.79242466E-07-5.09893676E-11 3.16067483E-15
1.59954722E+05 3.97097782E+00 4.66149314E+00-8.56159169E-03 1.43087745E-05
-1.12248004E-08 3.38686202E-12 1.59622367E+05-4.46828984E+00 1.60737489E+05
Pg 4/97P 1.E 1. 0. 0.G 298.150 6000.000 1000.
2.56764600E+00-7.07422271E-05 2.80681451E-08-4.83327658E-12 3.02406621E-16
2.79797141E+04 5.77583812E+00 3.12922576E+00-2.61966385E-03 4.59246996E-06
-3.75077714E-09 1.16918632E-12 2.78738371E+04 3.11973024E+00 2.87240938E+04
PCL
tpis89P 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.48234523E+00-1.74425394E-04 2.41759183E-07-5.25518782E-11 3.25791880E-15
1.48018274E+04 2.85313837E+00 2.74991740E+00 7.80030157E-03-1.44792651E-05
1.25327251E-08-4.10329389E-12 1.51288910E+04 1.10376567E+01 1.61903843E+04
PFCL
tpis89P 1.F 1.CL 1. 0.G 200.000 6000.000 1000.
6.41367797E+00 6.10485040E-04-2.41428892E-07 4.14757915E-11-2.59054344E-15
-3.61388214E+04-3.44104197E+00 2.60633025E+00 1.73749516E-02-2.98679208E-05
2.43806671E-08-7.67240880E-12-3.53890438E+04 1.47123545E+01-3.40590268E+04
PFCLtpis89P 1.F 1.CL 1.E 1.G 298.150 6000.000 1000.
6.43590565E+00 5.87656384E-04-2.32483814E-07 3.99483695E-11-2.49555287E-15
-6.57401575E+04-4.15273688E+00 2.90299727E+00 1.55124356E-02-2.53498499E-05
1.96580522E-08-5.89510415E-12-6.50231876E+04 1.28194176E+01-6.36560792E+04
PF2CL
tpis89P 1.F 2.CL 1. 0.G 200.000 6000.000 1000.
8.87093126E+00 1.17366362E-03-4.63688208E-07 7.96066971E-11-4.96993902E-15
-9.13710409E+04-1.60286940E+01 2.08383743E+00 3.03508222E-02-5.08862317E-05
4.07325123E-08-1.26253968E-11-9.00041529E+04 1.64931405E+01-8.84088999E+04
PF4CL
tpis89P 1.F 4.CL 1. 0.G 200.000 6000.000 1000.
1.37301339E+01 2.35803501E-03-9.31266089E-07 1.59843624E-10-9.97763157E-15
-1.68889456E+05-4.08714729E+01 5.27498120E-01 5.82352874E-02-9.58729052E-05
7.54630701E-08-2.30461816E-11-1.66196800E+05 2.25806469E+01-1.64159932E+05
PCL2
tpis89P 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.65256452E+00 3.66311969E-04-1.45951745E-07 2.51966361E-11-1.57909291E-15
-8.61571826E+03-3.93038895E+00 2.59493412E+00 2.17863044E-02-4.43055001E-05
4.09654774E-08-1.41446735E-11-7.95468591E+03 1.46475240E+01-6.52983194E+03
PCL2tpis89P 1.CL 2.E 1. 0.G 298.150 6000.000 1000.
6.65798393E+00 3.60288462E-04-1.43512639E-07 2.47713647E-11-1.55231024E-15
-4.49483829E+04-4.42073441E+00 3.54435962E+00 1.46404871E-02-2.59211088E-05
2.13028802E-08-6.66863942E-12-4.43684357E+04 1.02700886E+01-4.28510222E+04
PFCL2
tpis89P 1.F 1.CL 2. 0.G 200.000 6000.000 1000.
9.17068294E+00 8.66678778E-04-3.43502606E-07 5.90971794E-11-3.69487497E-15
-6.45422355E+04-1.59504897E+01 2.46476786E+00 3.31254519E-02-6.22462520E-05
5.45628054E-08-1.81575117E-11-6.33266209E+04 1.54354836E+01-6.15701154E+04
PF3CL2
tpis89P 1.F 3.CL 2. 0.G 200.000 6000.000 1000.
1.40512069E+01 2.03072841E-03-8.03489297E-07 1.38080355E-10-8.62643475E-15
-1.39688573E+05-4.14139751E+01 3.41257980E-01 6.50264622E-02-1.16935501E-04
9.91811028E-08-3.22054216E-11-1.37087217E+05 2.33961275E+01-1.34947569E+05
PCL3
tpis89P 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.44553696E+00 5.84460358E-04-2.32838452E-07 4.01929383E-11-2.51876841E-15
-3.77976017E+04-1.68353631E+01 2.99195653E+00 3.46886187E-02-7.06196507E-05
6.53602897E-08-2.25863812E-11-3.67470814E+04 1.27062390E+01-3.48186484E+04
PF2CL3
tpis89P 1.F 2.CL 3. 0.G 200.000 6000.000 1000.
1.44025538E+01 1.67175839E-03-6.63149109E-07 1.14152763E-10-7.13976586E-15
-1.10446051E+05-4.28230715E+01 7.60529445E-01 6.80671532E-02-1.29197413E-04
1.13972123E-07-3.80842164E-11-1.08006047E+05 2.08510437E+01-1.05688124E+05
PFCL4
tpis89P 1.F 1.CL 4. 0.G 200.000 6000.000 1000.
1.47329332E+01 1.32997091E-03-5.28502895E-07 9.10807568E-11-5.70126999E-15
-8.11340299E+04-4.20205374E+01 2.18132224E+00 6.53836974E-02-1.29426846E-04
1.17663336E-07-4.01817287E-11-7.90010260E+04 1.59316200E+01-7.63744876E+04

1
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1
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3
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1
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4
1
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1
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1
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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

PCL5
tpis89P 1.CL 5. 0. 0.G 200.000 6000.000 1000.
1.50500547E+01 1.00184553E-03-3.99230926E-07 6.89293399E-11-4.32017349E-15
-4.99815883E+04-4.24412744E+01 3.45058356E+00 6.35382125E-02-1.31517957E-04
1.23184952E-07-4.29385122E-11-4.81362258E+04 1.04029036E+01-4.52221478E+04
PD3 Phosphine-D3 T12/10D 3.P 1. 0. 0.G 200.000 6000.000 1000.
5.71378726E+00 4.23628915E-03-1.62408090E-06 2.73498872E-10-1.68520471E-14
-2.90119426E+03-8.03671897E+00 3.13577174E+00 3.98111856E-03 1.42562610E-05
-2.13692161E-08 8.57870720E-12-1.79747383E+03 7.15192956E+00-5.97821399E+02
PF
tpis89P 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.25060577E+00 1.25592674E-04 7.08161072E-08-1.66992869E-11 1.05782543E-15
-7.13386586E+03 2.58229742E+00 3.08892490E+00 2.47162793E-03 7.72009169E-07
-4.11408966E-09 2.21290075E-12-6.79695463E+03 8.72310886E+00-5.76640031E+03
PF+
j 6/77P 1.F 1.E -1. 0.G 298.150 6000.000 1000.
4.12894553E+00 4.02520068E-04-1.43582334E-07 2.39611646E-11-1.44009138E-15
1.07125604E+05 3.18525410E+00 3.96850190E+00-7.30955104E-04 4.40181000E-06
-5.15181731E-09 1.92286485E-12 1.07246738E+05 4.39852170E+00 1.08427075E+05
PFj 6/77P 1.F 1.E 1. 0.G 298.150 6000.000 1000.
4.31618308E+00 2.38732514E-04-8.20998382E-08 1.43578939E-11-8.22786833E-16
-2.10619945E+04 2.34484160E+00 3.59378757E+00 3.03965016E-03-4.42472682E-06
3.17638252E-09-8.98742572E-13-2.09034377E+04 5.87584056E+00-1.97300863E+04
PF2
tpis89P 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.18128890E+00 8.47697849E-04-3.34107060E-07 5.72689088E-11-3.57141270E-15
-6.37850745E+04-4.38601284E+00 2.72087296E+00 1.24602825E-02-1.44360538E-05
6.90328669E-09-8.99811193E-13-6.29625585E+04 1.28981364E+01-6.17118338E+04
PF2tpis89P 1.F 2.E 1. 0.G 298.150 6000.000 1000.
6.19718057E+00 8.32487915E-04-3.28388493E-07 5.63192024E-11-3.51346681E-15
-8.73849647E+04-5.17222563E+00 2.11805663E+00 1.69227065E-02-2.56267454E-05
1.86408576E-08-5.30078954E-12-8.65048438E+04 1.46937971E+01-8.53132592E+04
PF3
tpis89P 1.F 3. 0. 0.G 200.000 6000.000 1000.
8.55952433E+00 1.49221856E-03-5.88317076E-07 1.00864844E-10-6.29113347E-15
-1.18098757E+05-1.71473991E+01 1.77191456E+00 2.70031514E-02-3.81069217E-05
2.54540792E-08-6.56422387E-12-1.16587129E+05 1.61765294E+01-1.15148097E+05
PF5
tpis89P 1.F 5. 0. 0.G 200.000 6000.000 1000.
1.30973127E+01 3.00248145E-03-1.18273519E-06 2.02666999E-10-1.26361875E-14
-1.96319635E+05-4.08328741E+01-8.36626973E-02 5.23575447E-02-7.35547001E-05
4.90086545E-08-1.26207467E-11-1.93372077E+05 2.39323625E+01-1.91628851E+05
PH
tpis89P 1.H 1. 0. 0.G 200.000 6000.000 1000.
3.19038459E+00 9.44379562E-04-1.75369338E-07 2.21554014E-11-1.74345542E-15
2.67435431E+04 5.14131630E+00 3.55305265E+00-2.82506559E-04-3.86398145E-08
2.02508720E-09-1.27718672E-12 2.67030973E+04 3.44583231E+00 2.77529408E+04
PH+
R&B 98P 1H 1
0
0G 300.000 4000.000 1000.
0.29214905E+01 0.15639951E-02-0.66168281E-06 0.13200716E-09-0.10145541E-13
0.14647931E+06 0.67762048E+01 0.46991238E+01-0.50136971E-02 0.84451497E-05
-0.54591142E-08 0.12742023E-11 0.14609582E+06-0.19363545E+01 0.14732287E+03
PHR&B 98P 1H 1
0
0G 300.000 4000.000 1000.
0.29142425E+01 0.16877711E-02-0.75746431E-06 0.15857942E-09-0.12677171E-13
0.14968829E+05 0.68263236E+01 0.45406746E+01-0.51791409E-02 0.99716422E-05
-0.72046261E-08 0.18619017E-11 0.14665369E+05-0.92055549E+00 0.15861514E+02
PH2
A 5/05P 1.H 2. 0. 0.G 200.000 6000.000 1000.
3.21773792E+00 3.49542717E-03-1.29980152E-06 2.17194645E-10-1.32490322E-14
1.51316700E+04 6.15415960E+00 4.16964428E+00-2.45830485E-03 1.00971169E-05
-8.78319734E-09 2.59205016E-12 1.50866950E+04 2.18270208E+00 1.62936842E+04
PH2+
R&B 98P 1H 2
0
0G 300.000 4000.000 1000.
0.26523829E+01 0.45892480E-02-0.20500980E-05 0.42804767E-09-0.34164846E-13
0.12977252E+06 0.85446729E+01 0.39372956E+01-0.66376768E-03 0.52425601E-05
-0.35378724E-08 0.60720009E-12 0.12954643E+06 0.24371289E+01
PH2tpis89P 1.H 2.E 1. 0.G 298.150 6000.000 1000.
3.03027756E+00 3.49534162E-03-1.24425876E-06 1.99400556E-10-1.18681640E-14
-2.17226020E+03 6.42905285E+00 3.95759446E+00-7.28833868E-04 5.13055397E-06
-3.73171703E-09 8.41295283E-13-2.30028023E+03 2.15722543E+00-1.11436729E+03

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4
1
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4
1
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4
1
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4
1
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3
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1
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3
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1
2
3
4
1
2
3
4
1
2
3
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1
2
3
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1
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1
2
3
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1
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1
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1
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PH3 RRHO
A 6/05P 1.H 3. 0. 0.G 200.000 6000.000 1000.
3.71229298E+00 5.85959002E-03-2.16607791E-06 3.56195511E-10-2.15913467E-14
-1.88863997E+02 1.92781913E+00 4.17009763E+00-5.06487157E-03 2.86027846E-05
-3.13123782E-08 1.13447768E-11 2.03144445E+02 2.02004617E+00 1.41752190E+03
PH3+
T10/11P 1.H 3.E -1. 0.G 298.150 6000.000 1000.
3.72525422E+00 5.64407717E-03-2.03899531E-06 3.30158345E-10-1.97978711E-14
1.14632616E+05 2.87803531E+00 2.49087695E+00 9.17665435E-03-7.25623414E-06
4.81735417E-09-1.58795478E-12 1.15031617E+05 9.37716094E+00 1.16126807E+05
PN
tpis89P 1.N 1. 0. 0.G 200.000 6000.000 1000.
3.71814087E+00 7.93893614E-04-2.85987246E-07 4.47442178E-11-2.26150869E-15
1.93881074E+04 3.77149804E+00 3.75686405E+00-3.22492779E-03 1.23568469E-05
-1.36896005E-08 5.06934731E-12 1.95637813E+04 4.51162485E+00 2.06250645E+04
PO
tpis89P 1.O 1. 0. 0.G 200.000 6000.000 1000.
3.86757788E+00 6.83996297E-04-2.62475755E-07 4.50525887E-11-2.52440766E-15
-4.60328673E+03 4.40409641E+00 4.62538354E+00-7.03698172E-03 2.01581097E-05
-2.11397303E-08 7.72484534E-12-4.55674345E+03 1.80979747E+00-3.35049053E+03
POtpis89P 1.O 1.E 1. 0.G 298.150 6000.000 1000.
3.66547990E+00 9.88370928E-04-2.59040662E-07 2.90969167E-11-1.12535384E-15
-1.80117162E+04 5.49926516E+00 2.88064703E+00 3.43220334E-03-2.32877458E-06
-5.00818417E-11 4.88787786E-13-1.78370761E+04 9.41564780E+00-1.68461033E+04
PO2
tpis89P 1.O 2. 0. 0.G 200.000 6000.000 1000.
5.27587261E+00 1.80638038E-03-7.50028350E-07 1.40062873E-10-9.17506743E-15
-3.57348111E+04-5.74241509E-01 3.70338274E+00 1.99856635E-03 8.62444075E-06
-1.34479846E-08 5.58470721E-12-3.51050019E+04 8.53959173E+00-3.38597508E+04
PO2tpis89P 1.O 2.E 1. 0.G 298.150 6000.000 1000.
5.57846190E+00 1.52315489E-03-6.74457385E-07 1.41386038E-10-1.01205459E-14
-7.38365012E+04-2.75188938E+00 2.95550364E+00 7.78954865E-03-4.30713204E-06
-1.23746768E-09 1.35797233E-12-7.30647534E+04 1.10344026E+01-7.18772064E+04
PS
tpis89P 1.S 1. 0. 0.G 200.000 6000.000 1000.
4.27308119E+00 3.63866675E-04-1.81261136E-07 4.09756831E-11-2.62110962E-15
1.67881851E+04 3.66383770E+00 3.46869778E+00 4.49700703E-03-8.42504553E-06
7.47110649E-09-2.51772446E-12 1.69194145E+04 7.36113888E+00 1.80926255E+04
PT TritiumPhosphorT12/10P 1.H 1. 0. 0.G 200.000 6000.000 1000.
3.65324944E+00 8.45381506E-04-3.25993761E-07 5.50980332E-11-3.40315794E-15
2.61978873E+04 3.38893984E+00 3.77519908E+00-3.24896935E-03 1.17796237E-05
-1.26607857E-08 4.57926434E-12 2.63503447E+04 3.68104473E+00 2.74127279E+04
P2
tpis89P 2. 0. 0. 0.G 200.000 6000.000 1000.
4.03697036E+00 6.51554887E-04-3.19761319E-07 6.73955764E-11-3.88513853E-15
1.60308763E+04 2.91119457E+00 2.96059558E+00 3.85561096E-03-2.87397939E-06
-3.19975727E-10 8.10022949E-13 1.62906903E+04 8.34522787E+00 1.73191204E+04
P2O3
tpis89P 2.O 3. 0. 0.G 200.000 6000.000 1000.
1.01672251E+01 2.86631097E-03-1.11444324E-06 1.89380310E-10-1.17410794E-14
-8.59087483E+04-2.20894301E+01 3.92738024E+00 2.44403490E-02-3.23256516E-05
2.27759324E-08-6.72127799E-12-8.43569171E+04 9.19399061E+00-8.23434302E+04
P2O4
tpis89P 2.O 4. 0. 0.G 200.000 6000.000 1000.
1.22628422E+01 3.79641696E-03-1.47957553E-06 2.51809765E-10-1.56276730E-14
-1.16718443E+05-3.47022885E+01 2.79393161E+00 3.65928671E-02-4.77255818E-05
3.19497174E-08-8.79506861E-12-1.14401011E+05 1.26620725E+01-1.12304228E+05
P2O5
tpis89P 2.O 5. 0. 0.G 200.000 6000.000 1000.
1.47929316E+01 4.25973000E-03-1.65698286E-06 2.81669070E-10-1.74669910E-14
-1.40441161E+05-4.28494697E+01 3.59950345E+00 4.79944516E-02-7.40381275E-05
5.89569979E-08-1.88529447E-11-1.37889782E+05 1.20782698E+01-1.35229900E+05
P3
tpis89P 3. 0. 0. 0.G 200.000 6000.000 1000.
6.93607539E+00 5.88515133E-04-2.33058900E-07 4.00740295E-11-2.50455141E-15
2.30287346E+04-8.31856956E+00 2.66259478E+00 2.07828200E-02-3.84306101E-05
3.33177339E-08-1.10034375E-11 2.38183514E+04 1.17637393E+01 2.52570506E+04
P3O6
tpis89P 3.O 6. 0. 0.G 200.000 6000.000 1000.
2.10155150E+01 5.63932894E-03-2.21376305E-06 3.78516903E-10-2.35660548E-14
-1.97123258E+05-7.87318554E+01-2.06431541E+00 9.67337817E-02-1.47414295E-04
1.09685641E-07-3.21447802E-11-1.92093014E+05 3.37983735E+01-1.89509788E+05

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
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3
4
1
2
3
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1
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4
1
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1
2
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P4 tetrahedral
T 1/11P 4. 0. 0. 0.G 200.000 6000.000 1000.
9.22671009E+00 8.14519191E-04-3.24349769E-07 5.59737537E-11-3.50701407E-15
6.03160859E+03-1.96156474E+01 6.15302237E-01 4.56182977E-02-9.16576233E-05
8.40353822E-08-2.88420126E-11 7.45840070E+03 1.99491992E+01 9.01210727E+03
P4O6
tpis89P 4.O 6. 0. 0.G 200.000 6000.000 1000.
2.32308389E+01 4.95453086E-03-1.95673327E-06 3.35858291E-10-2.09647631E-14
-2.01421329E+05-9.36024198E+01-4.44227272E+00 1.21715322E-01-1.99631063E-04
1.56542691E-07-4.76411471E-11-1.95764841E+05 3.94691382E+01-1.93156301E+05
P4O7
tpis89P 4.O 7. 0. 0.G 200.000 6000.000 1000.
2.49582273E+01 6.23802408E-03-2.45477117E-06 4.20381147E-10-2.62003150E-14
-2.47681913E+05-1.01384931E+02-4.26426820E+00 1.25348400E-01-1.98095977E-04
1.51399615E-07-4.52521093E-11-2.41500497E+05 4.01672085E+01-2.38672880E+05
P4O10(cr)
tpis89P 4.O 10. 0. 0.C 100.000 298.150 298.150
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.78899881E+00 1.21144616E-01-9.45337097E-05
0.00000000E+00 0.00000000E+00-3.66045682E+05 6.05819457E+00-3.62029753E+05
P4O10(cr)
tpis89P 4.O 10. 0. 0.C 298.150 699.000 699.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.46189733E+00 8.07816696E-02-4.07239873E-05
0.00000000E+00 0.00000000E+00-3.66888920E+05-2.56119401E+01-3.62029753E+05
P4O10(L)
tpis89P 4.O 10. 0. 0.C 699.000 6000.000 1000.
4.45005178E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.76552391E+05-2.31170461E+02 4.45005178E+01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-3.76552391E+05-2.31170461E+02-3.62029753E+05
P4O10
tpis89P 4.O 10. 0. 0.G 200.000 6000.000 1000.
3.01426700E+01 1.00854765E-02-3.94745098E-06 6.73666729E-10-4.18872094E-14
-3.60778164E+05-1.30540650E+02-3.73125048E+00 1.36258971E-01-1.93514078E-04
1.35987759E-07-3.80889256E-11-3.53021230E+05 3.64689846E+01-3.49536346E+05
Pb(cr) REF ELEMEN RUS 91PB 1. 0. 0. 0.C 200.000 600.650 600.65
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.36014248E+00-4.31525514E-03 2.10404411E-05
-3.35897357E-08 1.91850988E-11-9.38593007E+02-1.07408687E+01 0.00000000E+00
Pb(L)
RUS 91PB 1. 0. 0. 0.C 600.650 3600.000 1000.
4.18191355E+00-9.84150979E-04 3.55339809E-07-1.75808349E-11-3.23884419E-15
-7.56065769E+02-1.51099545E+01 3.40679935E+00 2.03221927E-03-4.17417470E-06
3.08397022E-09-8.16531438E-13-5.92027769E+02-1.13377955E+01 0.00000000E+00
Pb(G)
J 3/83PB 1. 0. 0. 0.G 200.000 6000.000 1000.
4.16342379E+00-3.49637723E-03 2.28263170E-06-4.76749242E-10 3.22223800E-14
2.21687499E+04-2.13525305E+00 2.50229005E+00-2.44053643E-05 9.17082578E-08
-1.42817771E-10 7.83762196E-14 2.27314919E+04 6.84009322E+00 2.34770299E+04
Pb+
g10/97PB 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.54082478E+00-3.28628264E-05-2.85602628E-08 2.30014357E-11-2.40184386E-15
1.09523185E+05 7.30004571E+00 2.50000496E+00-4.06556304E-08 1.18114651E-10
-1.45004988E-13 6.38707987E-17 1.09543328E+05 7.54195674E+00 1.10288703E+05
Pbg 9/97PB 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
1.77622614E+04 8.23513210E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.77622614E+04 8.23513210E+00 1.85076364E+04
PbBr
RUS 91PB 1.BR 1. 0. 0.G 200.000 6000.000 1000.
4.88335727E+00-7.86114204E-04 5.80804002E-07-1.28047000E-10 8.75460006E-15
6.31394151E+03 5.06201066E+00 3.91081467E+00 3.42699379E-03-7.50571408E-06
7.38045812E-09-2.65379783E-12 6.53082034E+03 9.77305103E+00 7.79616863E+03
PbBr2
RUS 91PB 1.BR 2. 0. 0.G 200.000 6000.000 1000.
6.94157005E+00 6.21326203E-05-2.48772114E-08 4.30873672E-12-2.70637013E-16
-1.45807339E+04 1.25545062E+00 5.86671307E+00 6.50942993E-03-1.45793024E-05
1.43718900E-08-5.18586713E-12-1.44328266E+04 6.01742022E+00-1.24971962E+04
PbBr3
RUS 91PB 1.BR 3. 0. 0.G 200.000 6000.000 1000.
9.87687123E+00 1.30906478E-04-5.24079767E-08 9.07642769E-12-5.70073979E-16
-1.54839306E+04-1.00395521E+01 7.63531090E+00 1.35414085E-02-3.02742328E-05
2.98094808E-08-1.07480912E-11-1.51742765E+04-1.01579232E-01-1.25095715E+04

1
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1
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1
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1
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1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
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1
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3
4
1
2
3
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1
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1
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1
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PbBr4
RUS 91PB 1.BR 4. 0. 0.G 200.000 6000.000 1000.
1.28293030E+01 1.81406972E-04-7.26097179E-08 1.25732708E-11-7.89625085E-16
-2.58086915E+04-2.17938757E+01 9.79363830E+00 1.82325847E-02-4.05892151E-05
3.98579771E-08-1.43451011E-11-2.53855692E+04-8.31284551E+00-2.19418235E+04
PbCL
RUS 91PB 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.77878516E+00-5.76185892E-04 4.16285656E-07-7.78043957E-11 4.41848596E-15
-3.99310196E+02 4.22241249E+00 3.43346577E+00 5.91645117E-03-1.27643042E-05
1.23644948E-08-4.40460852E-12-1.35548782E+02 1.05680311E+01 1.06069005E+03
PbCL2
RUS 91PB 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.86386584E+00 1.44418948E-04-5.77475949E-08 9.99307033E-12-6.27298781E-16
-2.31956081E+04-1.26438369E+00 4.67246881E+00 1.28333505E-02-2.80322378E-05
2.71928111E-08-9.70648954E-12-2.28783788E+04 8.53709056E+00-2.11133874E+04
PbCL3
RUS 91PB 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.75449943E+00 2.60511450E-04-1.04184055E-07 1.80305836E-11-1.13191790E-15
-2.43386827E+04-1.34988839E+01 5.73329673E+00 2.36645015E-02-5.18850552E-05
5.04554082E-08-1.80404257E-11-2.37606703E+04 4.46241013E+00-2.13666839E+04
PbCL4
RUS 91PB 1.CL 4. 0. 0.G 200.000 6000.000 1000.
1.26456229E+01 3.75600343E-04-1.50109809E-07 2.59670773E-11-1.62965193E-15
-4.32462623E+04-2.64535498E+01 7.20271123E+00 3.15039589E-02-6.81959986E-05
6.57680628E-08-2.33832835E-11-4.24447601E+04-2.02928080E+00-3.93805963E+04
PbF
RUS 91PB 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.62469521E+00-3.57182851E-04 2.96708600E-07-5.23626254E-11 2.70488402E-15
-1.33304718E+04 3.63389401E+00 2.78063887E+00 8.11843060E-03-1.57616127E-05
1.41586145E-08-4.78150801E-12-1.29673501E+04 1.23847920E+01-1.18909941E+04
PbF2
RUS 91PB 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.64915005E+00 3.68964558E-04-1.46786420E-07 2.53152951E-11-1.58542811E-15
-5.54201768E+04-3.14761847E+00 3.09009719E+00 1.82755848E-02-3.56644939E-05
3.20090682E-08-1.08151983E-11-5.48084139E+04 1.33318334E+01-5.33317526E+04
PbF3
RUS 91PB 1.F 3. 0. 0.G 200.000 6000.000 1000.
9.39298592E+00 6.39307274E-04-2.54559542E-07 4.39277645E-11-2.75218204E-15
-6.18612634E+04-1.60342079E+01 2.60791365E+00 3.60809169E-02-7.27567333E-05
6.68990558E-08-2.30122438E-11-6.07414884E+04 1.51122184E+01-5.88817156E+04
PbF4
RUS 91PB 1.F 4. 0. 0.G 200.000 6000.000 1000.
1.21140354E+01 9.30014166E-04-3.69586454E-07 6.36943618E-11-3.98701941E-15
-1.00086052E+05-2.99293752E+01 3.78352540E+00 4.20272805E-02-8.06350471E-05
7.15285812E-08-2.39701696E-11-9.86220071E+04 8.82112974E+00-9.62083363E+04
PbI
RUS 91PB 1.I 1. 0. 0.G 200.000 6000.000 1000.
4.77908801E+00-6.13423042E-04 5.04852546E-07-1.21025192E-10 8.86739199E-15
1.16616491E+04 6.57802286E+00 4.12154865E+00 2.24055372E-03-4.90143238E-06
4.84068166E-09-1.74299193E-12 1.18042403E+04 9.75337209E+00 1.30981049E+04
PbI2
RUS 91PB 1.I 2. 0. 0.G 200.000 6000.000 1000.
6.95171958E+00 5.13521190E-05-2.05634944E-08 3.56191178E-12-2.23741341E-16
-3.31710200E+03 2.76237665E+00 6.05113168E+00 5.47268122E-03-1.22876373E-05
1.21318468E-08-4.38217601E-12-3.19383480E+03 6.74835176E+00-1.23310093E+03
PbI3
RUS 91PB 1.I 3. 0. 0.G 200.000 6000.000 1000.
9.92779040E+00 7.68212140E-05-3.07661461E-08 5.32960773E-12-3.34797849E-16
-3.60146434E+02-7.12646213E+00 8.56169127E+00 8.33054851E-03-1.87515559E-05
1.85434528E-08-6.70529633E-12-1.74186170E+02-1.08625004E+00 2.61655973E+03
PbI4
RUS 91PB 1.I 4. 0. 0.G 200.000 6000.000 1000.
1.29129326E+01 9.26271909E-05-3.70961452E-08 6.42613508E-12-4.03679383E-16
-8.82855657E+03-1.78594578E+01 1.12667107E+01 1.00373100E-02-2.25910309E-05
2.23388514E-08-8.07735499E-12-8.60441382E+03-1.05803790E+01-4.95837506E+03
PbO
RUS 91PB 1.O 1. 0. 0.G 200.000 6000.000 1000.
3.74571756E+00 1.33518192E-03-8.10893018E-07 2.07121667E-10-1.53836080E-14
7.01602960E+03 7.13168301E+00 2.85133114E+00 5.17778949E-03-6.43570894E-06
3.48236131E-09-6.14028475E-13 7.16496994E+03 1.13376006E+01 8.19496374E+03
PbO2
RUS 91PB 1.O 2. 0. 0.G 200.000 6000.000 1000.
6.94193300E+00 5.82749417E-04-2.30857663E-07 3.97035999E-11-2.48173068E-15
1.41387466E+04-8.65827135E+00 2.99335677E+00 1.80665365E-02-3.11442238E-05
2.53517658E-08-7.93638862E-12 1.49086505E+04 1.01365456E+01 1.63753166E+04

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1
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1
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1
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1
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1
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1
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1
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PbS(cr)
tpis91PB 1.S 1. 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 3.13415182E+00 2.01005414E-02-3.57034385E-05
0.00000000E+00 0.00000000E+00-1.34764277E+04-1.12944328E+01-1.19640003E+04
PBS(cr) GALENA T 4/10PB 1.S 1. 0. 0.S 298.150 1386.500 1000.
3.92418227E+02-1.30528348E+00 1.64762579E-03-9.20404058E-07 1.92244907E-10
-1.04836677E+05-1.95191830E+03 3.11408926E+00 1.78118231E-02-3.67437907E-05
3.32105111E-08-1.07912472E-11-1.34200760E+04-1.07235837E+01-1.19640243E+04
PbS(L)
tpis91PB 1.S 1. 0. 0.L 1386.500 6000.000 1386.5
8.05820187E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.00724110E+04-3.31657424E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.19640003E+04
PbS
RUS 91PB 1.S 1. 0. 0.G 200.000 6000.000 1000.
3.89380257E+00 1.22928158E-03-8.24356293E-07 2.27321235E-10-1.79568342E-14
1.42107593E+04 7.78220190E+00 2.94557080E+00 7.91150277E-03-1.62640747E-05
1.52039470E-08-5.28885362E-12 1.42744762E+04 1.16955085E+01 1.53881964E+04
PbS2
RUS 91PB 1.S 2. 0. 0.G 200.000 6000.000 1000.
7.27167091E+00 2.41481526E-04-9.63891316E-08 1.66603078E-11-1.04497984E-15
2.71195711E+04-7.22166521E+00 4.14428219E+00 1.75558694E-02-3.70831339E-05
3.51874702E-08-1.23721092E-11 2.76001912E+04 6.92971803E+00 2.93521813E+04
PD(cr) REF ELEMEN T 8/10PD 1. 0. 0. 0.S 298.150 1827.000 1000.
2.54024381E+00 1.58104408E-03-1.29896078E-06 8.80764720E-10-1.84147165E-13
-7.58598463E+02-1.02418323E+01 2.34355559E+00 4.80156324E-03-1.00146179E-05
9.59678811E-09-3.20834438E-12-8.41117191E+02-9.89514066E+00 0.00000000E+00
PD(liq) REF ELEME T 8/10PD 1. 0. 0. 0.L 1827.000 6000.000 1827.
4.58963244E+00 3.60548633E-04-1.03951635E-07 1.15606151E-11-4.14756310E-16
-1.18897952E+03-2.30303144E+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
PD(g) Paladium T 8/10PD 1. 0. 0. 0.G 298.150 6000.000 1000.
2.24940265E+00-1.30874648E-03 2.20700789E-06-6.42332711E-10 5.30373252E-14
4.48020695E+04 7.99288687E+00 2.53083008E+00-2.89351529E-04 9.85257267E-07
-1.44509318E-09 7.76726043E-13 4.44741472E+04 5.72700011E+00 4.52220689E+04
Pd+ Paladium C T 9/10PD 1.E -1. 0. 0.G 298.150 6000.000 1000.
1.91579516E+00 1.04822152E-03-4.22418708E-07 6.69895160E-11-3.51396903E-15
1.42173647E+05 1.08431399E+01 2.45252224E+00 4.21244568E-04-1.32418565E-06
1.67915944E-09-6.23667082E-13 1.41971986E+05 7.83106926E+00 1.42713253E+05
PO Polonium (cr) T10/11PO 1. 0. 0. 0.S 298.150 527.000 527.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-3.57789679E+01 3.76088135E-01-1.34881551E-03
2.13364762E-06-1.24944715E-09 2.24145768E+03 1.42749063E+02 0.00000000E+00
PO Polonium (L) T10/11PO 1. 0. 0. 0.L 527.000 1900.000 1000.
-1.54875458E+01 5.43223769E-02-5.64402289E-05 2.56478534E-08-4.31023610E-12
5.28155597E+03 8.73531594E+01-2.67567598E+01 1.61097783E-01-3.12596676E-04
2.65295921E-07-8.33080487E-11 4.43609490E+03 1.26367713E+02 0.00000000E+00
Po Polonium
T 6/11PO 1. 0. 0. 0.G 298.150 6000.000 1000.
2.51151751E+00-2.97670742E-05 1.88273718E-08-4.35949738E-14-7.68038876E-17
2.11432264E+04 8.40559028E+00 2.49786822E+00 1.18684388E-05-1.76235796E-08
3.99360825E-12 4.35072249E-15 2.11463135E+04 8.47401359E+00 2.18914346E+04
Po2 DiPolonium
T 6/11PO 2. 0. 0. 0.G 298.150 6000.000 1000.
3.16009263E+00 1.99630026E-03-3.87228596E-07 2.29141359E-14 2.84418406E-15
2.08312388E+04 1.49568110E+01 4.17778735E+00 1.94669050E-03-4.46644759E-06
4.55954808E-09-1.44554694E-12 2.03478855E+04 8.85830029E+00 2.16488842E+04
Pt (cr)REF ELEME T08/10PT 1. 0. 0. 0.S 298.150 2042.000 1000.
2.85793043E+00 1.02169438E-03-5.90389244E-07 2.63911729E-10-5.65925560E-15
-8.95793150E+02-1.15728164E+01 2.60343622E+00 2.37670693E-03-3.28073455E-06
2.61765836E-09-7.69578918E-13-8.57676172E+02-1.04182748E+01 0.00000000E+00
Pt (liq) REF ELEM T08/10PT 1. 0. 0. 0.L 2042.000 6000.000 2042.
4.34335178E+00 8.78658123E-04-3.23583644E-07 5.10118204E-11-2.93868800E-15
-7.85223746E+02-2.12453414E+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

1
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4
1
2
3
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1
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1
2
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1
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1
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3
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1
2
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1
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1
2
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Pt
T08/10PT 1. 0. 0. 0.G 298.150 6000.000 1000.
5.20313658E+00-4.22284548E-03 2.12930549E-06-4.15579684E-10 2.81434577E-14
6.66413178E+04-5.30338610E+00-2.98614552E-01 1.55746235E-02-1.43354965E-05
0.00000000E+00 0.00000000E+00 6.74768105E+04 2.08364018E+01 6.79533721E+04
PT+ Platinum cati T 9/10PT 1.E -1. 0. 0.G 298.150 6000.000 1000.
1.99304317E+00 4.99044287E-04 1.45703880E-07-6.15798058E-11 5.32271637E-15
1.71696389E+05 1.15125169E+01 2.46549239E+00 2.60014813E-04-6.44120440E-07
5.52130479E-10-5.19829994E-14 1.71464763E+05 8.69265125E+00 1.72206782E+05
Pt- Platinum anionT 9/10PT 1.E 1. 0. 0.G 298.150 6000.000 1000.
3.12608896E+00-1.20878095E-03 6.98358745E-07-1.21981370E-10 6.78577513E-15
4.14998529E+04 4.02506525E+00 2.49563088E+00 2.73252542E-05-5.37968248E-08
3.96334956E-11-8.32164819E-15 4.17255942E+04 7.46999215E+00 4.24704802E+04
Rn REF ELEMENT g 5/97RN 1. 0. 0. 0.G 200.000 6000.000 1000.
2.50201794E+00-3.96550063E-06 2.53877445E-09-6.48400400E-13 5.71902113E-17
-7.46105782E+02 6.94140053E+00 2.50000000E+00 6.21681818E-15-1.88857927E-17
2.33288882E-20-9.97834755E-24-7.45375000E+02 6.95244199E+00 0.00000000E+00
Rn+
g 1/97RN 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.49999922E+00-3.36370008E-07 6.03007882E-10-3.16377155E-13 5.05154703E-17
1.24730519E+05 8.33886570E+00 2.50000000E+00-3.13232860E-12 7.96293133E-15
-8.46905561E-18 3.21090834E-21 1.24730481E+05 8.33873264E+00 1.25475857E+05
S(a)
tpis89S 1. 0. 0. 0.C 200.000 368.300 368.3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.71369513E-01 1.53373501E-02-3.35441107E-05
2.89249499E-08 0.00000000E+00-5.53213850E+02-1.59624498E+00 0.00000000E+00
S(b)
tpis89S 1. 0. 0. 0.C 368.300 388.360 388.36
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.08033146E+00 2.44137555E-03 0.00000000E+00
0.00000000E+00 0.00000000E+00-6.85306695E+02-8.60715486E+00 0.00000000E+00
S(L) REF ELEMENT J 9/77S 10 00 00 0L 388.360 5000.000 1000.

1
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1

0.33906200E+01 0.71182514E-03-0.39087832E-06 0.87327456E-10-0.68755181E-14

-0.63358440E+03-0.14788307E+02-0.38449885E+02 0.25707392E+00-0.55555365E-03
0.51325813E-06-0.17253650E-09 0.42933552E+04 0.16753043E+03 0.00000000E+00

2
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4

1
2
3
4
1
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1
2

J 9/82S 1. 0. 0. 0.G 200.000 6000.000 1000.

2.87936498E+00-5.11050388E-04 2.53806719E-07-4.45455458E-11 2.66717362E-15
3.25013791E+04 3.98140647E+00 2.31725616E+00 4.78018342E-03-1.42082674E-05
1.56569538E-08-5.96588299E-12 3.25068976E+04 6.06242434E+00 3.33128471E+04
S+
g 1/98S 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.46524958E+00 1.14246125E-04-1.19566473E-07 4.38759181E-11-3.80515286E-15
1.53509887E+05 5.60818059E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.53502612E+05 5.43627012E+00 1.54247987E+05
Sg 4/97S 1.E 1. 0. 0.G 298.150 6000.000 1000.
2.72948059E+00-2.24894921E-04 8.58648822E-08-1.44256162E-11 8.87491154E-16
7.68247256E+03 4.39902735E+00 2.51353070E+00 1.93516857E-03-5.38438357E-06
5.40313356E-09-1.89053683E-12 7.66570192E+03 5.13282009E+00 8.46333759E+03
SCL
j 6/78S 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.54957307E+00 6.21625619E-06 9.54747310E-09-1.19388561E-12 1.40421679E-16
1.74755365E+04 2.64515060E+00 2.77655624E+00 1.22408924E-02-2.94739460E-05
3.00394746E-08-1.10186939E-11 1.76526462E+04 1.01409400E+01 1.88183068E+04
SCL2
j 6/78S 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.63743135E+00 3.88042828E-04-1.56235104E-07 2.65917960E-11-1.52246386E-15
-4.19801903E+03-4.27470863E+00 2.93586312E+00 1.92722320E-02-3.80227642E-05
3.44033739E-08-1.16943964E-11-3.57198975E+03 1.28081854E+01-2.11353405E+03
SCL2+
j 6/78S 1.CL 2.E -1. 0.G 298.150 6000.000 1000.
6.58463189E+00 5.08532556E-04-2.40102280E-07 4.78973070E-11-2.98065160E-15
1.06339450E+05-3.31652259E+00 3.54435962E+00 1.46404871E-02-2.59211087E-05
2.13028802E-08-6.66863941E-12 1.06893467E+05 1.09749033E+01 1.08410880E+05
SF
tpis89S 1.F 1. 0. 0.G 200.000 6000.000 1000.
4.40451166E+00 1.33206036E-04-3.06969907E-08 1.05711126E-11-1.24420175E-15

5.06376377E+02 1.88291668E+00 3.08311018E+00 7.09560805E-03-1.45168180E-05

1.36023164E-08-4.74786905E-12 7.26672492E+02 7.94756767E+00 1.85766341E+03
SF+
g 1/01S 1.F 1.E -1. 0.G 298.150 6000.000 1000.
4.30383438E+00 5.73696687E-05 8.60226026E-08-1.94652469E-11 1.28237978E-15
1.18231655E+05 2.33339639E+00 2.68131483E+00 5.59782555E-03-7.36693755E-06
4.67012826E-09-1.15328731E-12 1.18626783E+05 1.04528331E+01 1.19618621E+05
SFtpis89S 1.F 1.E 1. 0.G 298.150 6000.000 1000.
4.33848473E+00 3.64529007E-05 1.04598111E-07-2.85250289E-11 1.67618208E-15
-2.92271460E+04 1.03944246E+00 2.67082270E+00 5.75643068E-03-7.73647665E-06
5.05410823E-09-1.29219806E-12-2.88176648E+04 9.38906077E+00-2.78244771E+04
SF2
tpis89S 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.21032905E+00 8.19072841E-04-3.23169379E-07 5.54326154E-11-3.45855745E-15
-3.73407494E+04-5.21310584E+00 2.50895969E+00 1.40076457E-02-1.80245208E-05
1.03993092E-08-2.13318717E-12-3.64932394E+04 1.31016241E+01-3.52622986E+04
SF2+
g 1/01S 1.F 2.E -1. 0.G 298.150 6000.000 1000.
6.20086334E+00 8.38860239E-04-3.34062642E-07 5.68537598E-11-3.33507077E-15
8.28503459E+04-4.29887251E+00 2.43314954E+00 1.54761070E-02-2.29614802E-05
1.64031225E-08-4.59171922E-12 8.36730185E+04 1.41023742E+01 8.49137112E+04
SF2g 1/01S 1.F 2.E 1. 0.G 298.150 6000.000 1000.
6.62337185E+00 3.96587801E-04-1.57933058E-07 2.72561344E-11-1.70783415E-15
-4.95804445E+04-5.94192365E+00 3.23506146E+00 1.59106810E-02-2.81278320E-05
2.30948420E-08-7.22517750E-12-4.89480836E+04 1.00512237E+01-4.74826490E+04
SF3
tpis89S 1.F 3. 0. 0.G 200.000 6000.000 1000.
8.95080052E+00 1.09614742E-03-4.34374973E-07 7.47212950E-11-4.67128317E-15
-6.36065412E+04-1.79973210E+01 1.02283750E+00 3.76416518E-02-6.77570185E-05
5.73052849E-08-1.85301327E-11-6.21129978E+04 1.94374356E+01-6.06291164E+04
SF3+
j12/76S 1.F 3.E -1. 0.G 298.150 6000.000 1000.
8.32688233E+00 1.75044218E-03-6.99990897E-07 1.21651188E-10-7.55999021E-15
4.44180084E+04-1.64481627E+01 1.00132786E+00 2.97602777E-02-4.33756421E-05
3.05848665E-08-8.47940516E-12 4.60424274E+04 1.94465211E+01 4.73369418E+04
SF3tpis89S 1.F 3.E 1. 0.G 298.150 6000.000 1000.
9.03532072E+00 1.00991714E-03-4.00740588E-07 6.89968301E-11-4.31613502E-15
-9.80216331E+04-1.85156560E+01 1.81902516E+00 3.28002588E-02-5.59090317E-05
4.47317439E-08-1.37328182E-11-9.66177310E+04 1.58410949E+01-9.50295576E+04
SF4
tpis89S 1.F 4. 0. 0.G 200.000 6000.000 1000.
1.12659160E+01 1.80481226E-03-7.13577997E-07 1.22568369E-10-7.65468845E-15
-9.52606782E+04-3.00199191E+01 2.79307324E-01 4.96111578E-02-8.41672015E-05
6.79077121E-08-2.11589118E-11-9.30754023E+04 2.24861172E+01-9.14064689E+04
SF4+
j12/76S 1.F 4.E -1. 0.G 298.150 6000.000 1000.
1.15133158E+01 1.55579029E-03-6.17782961E-07 1.06152127E-10-6.55591839E-15
4.61761549E+04-2.94473406E+01 1.86877605E+00 4.27632772E-02-7.06764758E-05
5.52870275E-08-1.66916856E-11 4.81116559E+04 1.67742966E+01 5.00464804E+04
SF4j12/76S 1.F 4.E 1. 0.G 298.150 6000.000 1000.
1.21203576E+01 9.54146657E-04-4.06939424E-07 7.88212648E-11-5.33168053E-15
-1.10639172E+05-3.22916857E+01 3.92509016E+00 3.88860326E-02-6.94159555E-05
5.73935468E-08-1.80476596E-11-1.09127058E+05 6.29751201E+00-1.06736816E+05
SF5
tpis89S 1.F 5. 0. 0.G 200.000 6000.000 1000.
1.43392612E+01 1.74170050E-03-6.91772411E-07 1.19178595E-10-7.45836575E-15
-1.13329289E+05-4.44484027E+01-1.06748149E+00 7.81663731E-02-1.50827627E-04
1.34509278E-07-4.52796325E-11-1.10632688E+05 2.71422040E+01-1.08564821E+05
SF5+
j12/77S 1.F 5.E -1. 0.G 298.150 6000.000 1000.
1.39677229E+01 1.93431080E-03-6.95962104E-07 1.23131188E-10-8.08635386E-15
1.59069624E+04-4.57383105E+01-1.88609533E+00 7.00940250E-02-1.17491454E-04
9.28408044E-08-2.82361637E-11 1.90789513E+04 3.01651461E+01 2.07641829E+04
SF5tpis89S 1.F 5.E 1. 0.G 298.150 6000.000 1000.
1.44514336E+01 1.62661019E-03-6.46795341E-07 1.11515284E-10-6.98268738E-15
-1.49683358E+05-4.56945506E+01 1.48987750E+00 6.02546024E-02-1.05335531E-04
8.58446213E-08-2.67177888E-11-1.47230668E+05 1.56570821E+01-1.44881934E+05
SF5Br
J 77 S 1.F 5.BR 1. 0.G 200.000 6000.000 1000.
1.62229653E+01 2.89255082E-03-1.14417862E-06 1.96590848E-10-1.22801548E-14

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

-1.22637010E+05-5.47516989E+01-1.99089214E+00 8.29388540E-02-1.42156843E-04
1.15603411E-07-3.62388816E-11-1.19048467E+05 3.21129101E+01-1.17000280E+05
SF5Cl
J 77 S 1.F 5.CL 1. 0.G 200.000 6000.000 1000.
1.60685945E+01 3.05299400E-03-1.20756559E-06 2.07473707E-10-1.29596208E-14
-1.30583177E+05-5.52134361E+01-3.15612686E+00 8.76996066E-02-1.50638008E-04
1.22755399E-07-3.85523332E-11-1.26800721E+05 3.64403784E+01-1.24950238E+05
SF6
tpis89S 1.F 6. 0. 0.G 200.000 6000.000 1000.
1.55707503E+01 3.56270519E-03-1.40710159E-06 2.41523478E-10-1.50764818E-14
-1.52276157E+05-5.66147112E+01-3.84810931E+00 8.33564911E-02-1.32150474E-04
9.99672449E-08-2.93723522E-11-1.48233041E+05 3.72013304E+01-1.46659274E+05
SF6j 6/77S 1.F 6.E 1. 0.G 298.150 6000.000 1000.
1.57972753E+01 3.33204666E-03-1.31714000E-06 2.26210570E-10-1.41262076E-14
-1.67022752E+05-5.63990953E+01-3.41295312E+00 8.37322719E-02-1.35504683E-04
1.04327748E-07-3.11181169E-11-1.63088041E+05 3.60694930E+01-1.61389671E+05
SN
tpis89S 1.N 1. 0. 0.G 200.000 6000.000 1000.
3.88274409E+00 6.69209785E-04-2.54355349E-07 4.37689407E-11-2.47821716E-15
3.09019012E+04 4.24200506E+00 4.61308333E+00-6.97041575E-03 2.01423472E-05
-2.12369858E-08 7.79086026E-12 3.09539949E+04 1.78352487E+00 3.21592388E+04
SO
tpis89S 1.O 1. 0. 0.G 200.000 6000.000 1000.
3.96894225E+00 3.77296831E-04 7.67102696E-09-1.37544433E-11 1.37139416E-15
-7.28571725E+02 3.73493087E+00 3.61859514E+00-2.32173768E-03 1.16462669E-05
-1.42092510E-08 5.60765370E-12-4.80621641E+02 6.36504115E+00 5.72529951E+02
SOtpis89S 1.O 1.E 1. 0.G 298.150 6000.000 1000.
4.26590730E+00 2.98020638E-04-1.12948832E-07 2.44212549E-11-1.91449804E-15
-1.40690682E+04 2.41940333E+00 3.65350892E+00 2.28026049E-03-2.55566434E-06
1.37405066E-09-2.78669860E-13-1.39156075E+04 5.50813177E+00-1.27449586E+04
SOF2
tpis89S 1.O 1.F 2. 0.G 200.000 6000.000 1000.
8.22849194E+00 1.81535441E-03-7.11206234E-07 1.21448827E-10-7.55467092E-15
-7.32207203E+04-1.46208424E+01 1.62145709E+00 2.71687177E-02-4.00272629E-05
2.90216554E-08-8.33803301E-12-7.17439708E+04 1.77728199E+01-7.03531913E+04
SO2
tpis89S 1.O 2. 0. 0.G 200.000 6000.000 1000.
5.38423482E+00 1.67930560E-03-6.32062944E-07 1.08465348E-10-6.66890336E-15
-3.76067022E+04-1.83130517E+00 3.67480752E+00 2.28302107E-03 8.46893049E-06
-1.36562039E-08 5.76271873E-12-3.69455073E+04 7.96866430E+00-3.56978343E+04
SO2tpis89S 1.O 2.E 1. 0.G 298.150 6000.000 1000.
5.84892802E+00 1.18026724E-03-4.62433824E-07 7.89611526E-11-4.91114513E-15
-5.11587148E+04-3.38385752E+00 2.54055879E+00 1.15868552E-02-1.26644234E-05
6.26115910E-09-1.08333824E-12-5.03161737E+04 1.33728285E+01-4.91437341E+04
SO2FCL
j 6/71S 1.O 2.F 1.CL 1.G 200.000 6000.000 1000.
1.03099129E+01 2.74072877E-03-1.07008214E-06 1.82337576E-10-1.13256640E-14
-7.05691740E+04-2.41554809E+01 1.23790297E+00 3.92995163E-02-6.21830965E-05
4.92521156E-08-1.54548669E-11-6.85842892E+04 2.00137562E+01-6.69278166E+04
SO2CL2
j 6/71S 1.O 2.CL 2. 0.G 200.000 6000.000 1000.
1.06929716E+01 2.35057592E-03-9.17787482E-07 1.56393774E-10-9.71453238E-15
-4.63334270E+04-2.50536947E+01 2.13445791E+00 3.98929323E-02-6.95136710E-05
5.96238583E-08-1.98651382E-11-4.45765784E+04 1.59633765E+01-4.26727733E+04
SO2F2
tpis89S 1.O 2.F 2. 0.G 200.000 6000.000 1000.
9.85673833E+00 3.19908218E-03-1.24824063E-06 2.12603622E-10-1.32016369E-14
-9.50145192E+04-2.42146163E+01 6.99054803E-01 3.59649714E-02-4.84265354E-05
3.25744817E-08-8.80499064E-12-9.28457937E+04 2.12783331E+01-9.14064689E+04
SO3
tpis89S 1.O 3. 0. 0.G 200.000 6000.000 1000.
7.29677572E+00 2.73576437E-03-1.06377755E-06 1.80776031E-10-1.12077527E-14
-5.03096739E+04-1.24246659E+01 2.37461122E+00 1.59543297E-02-1.26322543E-05
2.81827264E-09 6.23371547E-13-4.89269231E+04 1.31043046E+01-4.76155540E+04
S2
tpis89S 2. 0. 0. 0.G 200.000 6000.000 1000.
3.83249656E+00 8.88970881E-04-2.59080844E-07 3.63847115E-11-1.72606371E-15
1.42836134E+04 5.33000845E+00 2.87736627E+00 5.00301430E-03-6.04370732E-06
3.04738962E-09-3.87017618E-13 1.44342379E+04 9.79873919E+00 1.54669367E+04
S2tpis89S 2.E 1. 0. 0.G 298.150 6000.000 1000.
4.64893725E+00-8.41187251E-05 3.71000726E-08 4.56014045E-13-6.04688942E-16

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

-5.85090041E+03 9.94122183E-01 2.90931478E+00 9.98626456E-03-2.10252216E-05

1.90843529E-08-6.35294070E-12-5.62620271E+03 8.69857107E+00-4.46597394E+03
S2CL
j 6/78S 2.CL 1. 0. 0.G 200.000 6000.000 1000.
6.62320420E+00 4.18285210E-04-1.75659637E-07 3.09719695E-11-1.75156943E-15
7.37495880E+03-2.98511941E+00 2.97426919E+00 1.90782925E-02-3.76265474E-05
3.40375024E-08-1.15684666E-11 7.98922979E+03 1.38424359E+01 9.45335323E+03
S2CL2
g12/00S 2.CL 2. 0. 0.G 200.000 6000.000 1000.
9.46827470E+00 1.12201647E-03-6.92836914E-07 1.38662031E-10-9.29437362E-15
-5.05013617E+03-1.52942577E+01 3.47905223E+00 3.25370369E-02-6.63906124E-05
6.21125339E-08-2.17111887E-11-4.02225452E+03 1.22792090E+01-2.01286666E+03
S2F2 (S=SF2)
j 6/76S 2.F 2. 0. 0.G 200.000 6000.000 1000.
8.94018700E+00 1.10450136E-03-4.36227502E-07 7.46298454E-11-4.62044157E-15
-5.12574746E+04-1.66739151E+01 1.49372381E+00 3.42575660E-02-5.94656940E-05
4.87690511E-08-1.53761767E-11-4.98103490E+04 1.87375142E+01-4.82786117E+04
FS2F,fluorodisu j 6/76F 2.S 2. 0. 0.G 200.000 6000.000 1000.
9.11491046E+00 9.25555838E-04-3.66976121E-07 6.31496655E-11-3.94882475E-15
-4.34448019E+04-1.73685575E+01 2.22664797E+00 3.28125113E-02-5.92796724E-05
5.02330847E-08-1.62598806E-11-4.21537491E+04 1.51239380E+01-4.04635992E+04
S2F10
J12/77S 2F 10
0
0G 200.000 6000.000 1000.
0.28671327E+02 0.57615941E-02-0.24727206E-05 0.44061086E-09-0.28058011E-13
-0.25862467E+06-0.12091379E+03-0.67788927E+01 0.15100498E+00-0.24103120E-03
0.18355215E-06-0.54374282E-10-0.25118529E+06 0.50552882E+02-0.24828715E+06
S2O
tpis89S 2.O 1. 0. 0.G 200.000 6000.000 1000.
6.02401811E+00 1.00035579E-03-3.91923038E-07 6.69240060E-11-4.16275707E-15
-8.76531218E+03-2.93690271E+00 3.01869800E+00 1.08575811E-02-1.25419070E-05
6.57657832E-09-1.21573834E-12-8.02370855E+03 1.21738889E+01-6.73948254E+03
S3
tpis89S 3. 0. 0. 0.G 200.000 6000.000 1000.
6.53302278E+00 4.89117086E-04-1.94120477E-07 3.34257105E-11-2.09106833E-15
1.53186530E+04-4.42378063E+00 2.67426151E+00 1.85725510E-02-3.39241252E-05
2.89518256E-08-9.41515882E-12 1.60320458E+04 1.37269667E+01 1.74079204E+04
S4
tpis89S 4. 0. 0. 0.G 200.000 6000.000 1000.
9.12781762E+00 9.13784446E-04-3.62719239E-07 6.24637076E-11-3.90794764E-15
1.33309374E+04-1.74976107E+01 1.62124479E+00 3.69694158E-02-6.92243749E-05
6.03240791E-08-1.99529262E-11 1.46879795E+04 1.76312033E+01 1.63127271E+04
S5
tpis89S 5. 0. 0. 0.G 200.000 6000.000 1000.
1.33325960E+01 2.09782536E-04-3.36431685E-07 8.53311588E-11-6.48294924E-15
1.13787913E+04-3.48611560E+01 3.27621083E+00 4.32967838E-02-8.47662885E-05
8.12574426E-08-2.97793536E-11 1.36965078E+04 1.41196663E+01 1.59953327E+04
S6
tpis89S 6. 0. 0. 0.G 200.000 2500.000 1000.
1.34043558E+01 3.42127317E-03-1.12816145E-06 1.46420087E-10-6.61286087E-15
8.10860569E+03-3.42545590E+01 2.69715935E+00 6.86818730E-02-1.43788282E-04
1.35427080E-07-4.71805554E-11 9.35349932E+03 1.24775267E+01 1.21853457E+04
S7
tpis89S 7. 0. 0. 0.G 200.000 6000.000 1000.
1.78534018E+01 1.21114205E-03-4.83082305E-07 8.34576672E-11-5.23294619E-15
7.80776842E+03-5.40618730E+01 2.91732736E+00 8.29649517E-02-1.73743030E-04
1.63959287E-07-5.74388498E-11 1.01380200E+04 1.37221660E+01 1.34572415E+04
S8
tpis89S 8. 0. 0. 0.G 200.000 6000.000 1000.
2.04307658E+01 5.18092908E-03-2.91895357E-06 5.97574588E-10-4.13758389E-14
5.11843364E+03-6.74373075E+01 4.13158109E+00 9.43298552E-02-2.05775943E-04
2.05747851E-07-7.51844045E-11 8.20318834E+03 7.83537207E+00 1.21807686E+04
SB(s) REF ELEM
B04/09SB 1. 0. 0. 0.S 298.150 904.000 904.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.12273784E+00 6.03818322E-03-1.41050855E-05
1.52517658E-08-5.38507268E-12-8.04252525E+02-7.91696068E+00 0.00000000E+00
SB(l) REF ELEMENT B04/09SB 0. 0. 0. 0.L 904.000 1891.000 1000.
3.74764275E+00 7.774849671-05-8.31208796E-08 3.86360546E-11-6.61471942E-15
9.90188439E+02-1.38262406E+01 3.74764275E+00 7.77484967E-05-8.31208796E-08
3.86360546E-11-6.61471942E-15 9.90188439E+02-1.38262406E+01 0.00000000E+00
Sb
GAS
B04/09SB 1. 0. 0. 0.G 298.150 2000.000 1000.
2.42087320E+00 3.48363006E-04-4.87492847E-07 2.56072866E-10-3.56862582E-14

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

3.10833210E+04 7.80249403E+00 2.48973416E+00 7.79283907E-05-2.04107407E-07

2.17573104E-10-7.89982814E-14 3.10735029E+04 7.47922252E+00 3.18178702E+04
SbCl singlet
T03/09SB 1.CL 1. 0. 0.G 200.000 6000.000 1000.
5.13378904E+00-5.74889661E-04 2.20988982E-07-3.64007425E-11 2.20812010E-15
1.98449512E+04 6.59865604E-01 2.41329933E+00 1.28928962E-02-2.44407264E-05
1.98759474E-08-5.99572087E-12 2.02736185E+04 1.31774474E+01 2.13867083E+04
SbCl2
T02/09SB 1.CL 2. 0. 0.G 200.000 6000.000 1000.
5.93482013E+00 1.08999381E-03-4.26609277E-07 7.27977714E-11-4.52597505E-15
-1.38933126E+04-8.23285793E-01 3.26046441E+00 8.13468529E-03-5.31503869E-06
-1.00841552E-09 1.59478097E-12-1.31613843E+04 1.30106100E+01-1.18759133E+04
SbCl3
T02/09SB 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.72981943E+00 2.86438114E-04-1.14493259E-07 1.98078808E-11-1.24319722E-15
-4.06639954E+04-1.46490216E+01 5.51759463E+00 2.44777531E-02-5.31507818E-05
5.13625769E-08-1.82868138E-11-4.00472434E+04 4.23196216E+00-3.76909283E+04
SbCL5
T03/09SB 1.CL 5. 0. 0.G 200.000 6000.000 1000.
1.54869771E+01 5.43850014E-04-2.17373802E-07 3.76055163E-11-2.36017400E-15
-5.68371308E+04-3.79009433E+01 7.49842062E+00 4.64325927E-02-1.00842443E-04
9.74659896E-08-3.47058612E-11-5.56676517E+04-2.09441114E+00-5.20829249E+04
SbF
T03/09SB 1.F 1. 0. 0.G 200.000 6000.000 1000.
5.03332293E+00-5.75565879E-04 3.29303124E-07-6.53261567E-11 4.37256522E-15
-1.04517631E+04-2.20146752E-01 1.97345005E+00 1.34491064E-02-2.34261965E-05
1.76006797E-08-4.87093301E-12-9.92716684E+03 1.40999416E+01-8.91549833E+03
SbF3
T03/09SB 1.F 3. 0. 0.G 298.150 4000.000 1000.
8.87021479E+00 1.35894382E-03-4.85074797E-07 7.63330680E-11-4.47034933E-15
-1.00544258E+05-1.47836086E+01 1.99190356E+00 3.69570851E-02-7.05841557E-05
6.15822022E-08-2.01310886E-11-9.94498006E+04 1.67111795E+01-9.77247006E+04
SbOH singlet
T04/09SB 1.O 1.H 1. 0.G 200.000 6000.000 1000.
4.74522709E+00 1.64977401E-03-5.11951717E-07 7.41133759E-11-4.08711752E-15
6.66460161E+03 2.86897766E+00 2.95101770E+00 8.48848813E-03-9.27472084E-06
4.02049589E-09-2.32205232E-13 7.01940498E+03 1.15471762E+01 8.20243165E+03
SbOH tripet
T04/09SB 1.O 1.H 1. 0.G 200.000 6000.000 1000.
4.82890610E+00 1.56854299E-03-4.81027411E-07 6.89212295E-11-3.76762023E-15
1.01999512E+03 3.60881375E+00 2.76674883E+00 1.07148344E-02-1.51888921E-05
1.01968834E-08-2.50799921E-12 1.38048404E+03 1.33114030E+01 2.56640500E+03
Sb(OH)2
T04/09SB 1.O 2.H 2. 0.G 200.000 6000.000 1000.
8.28393561E+00 2.55829311E-03-7.48843512E-07 1.02843581E-10-5.41588070E-15
-3.62266489E+04-1.10265295E+01 1.63965914E+00 3.53286165E-02-6.03953426E-05
4.78726544E-08-1.42547745E-11-3.51779487E+04 1.95625019E+01-3.35645516E+04
SbH3
T01/09H 3.SB 1. 0. 0.G 200.000 6000.000 1000.
5.19970155E+00 4.67661185E-03-1.77733186E-06 2.97629920E-10-1.82688048E-14
1.52898503E+04-3.79348197E+00 3.19635148E+00 3.49548430E-03 1.29554549E-05
-1.84844825E-08 7.21553443E-12 1.62216027E+04 8.31215758E+00 1.74112966E+04
Sb(OH)3
T04/09SB 1.O 3.H 3. 0.G 200.000 6000.000 1000.
1.25100388E+01 3.31649932E-03-9.35893962E-07 1.24008102E-10-6.31276333E-15
-8.07781072E+04-3.24561052E+01-3.21316932E-01 7.09480588E-02-1.33072410E-04
1.14056473E-07-3.66024658E-11-7.88809116E+04 2.57880083E+01-7.67908632E+04
Sb2
T01/09SB 2. 0. 0. 0.G 200.000 6000.000 1000.
4.44926335E+00 8.50731434E-05-2.15467387E-08 3.72963655E-12-2.34166278E-16
2.70431984E+04 5.37301663E+00 3.59804769E+00 5.06905048E-03-1.10928478E-05
1.08165334E-08-3.87449857E-12 2.71645110E+04 9.16897750E+00 2.83841140E+04
Sb4 tetrahedron T05/09SB 4. 0. 0. 0.G 200.000 6000.000 1000.
9.81956909E+00 1.91710392E-04-7.67243899E-08 1.32846975E-11-8.34257545E-16
2.16834972E+04-1.34357319E+01 6.64296047E+00 1.90370901E-02-4.23118171E-05
4.15076409E-08-1.49288689E-11 2.21277981E+04 6.80226281E-01 2.46556923E+04
Si(cr) REF ELEM tpis91SI 1. 0. 0. 0.S 200.000 1690.000 1000.
4.10625214E+00-9.72084593E-03 1.59593653E-05-9.97714074E-09 2.25529434E-12
-9.14565599E+02-1.88608418E+01-2.76202103E-01 1.46421862E-02-1.92287527E-05
0.00000000E+00 0.00000000E+00-3.98570475E+02 3.25085309E-01 0.00000000E+00
Si(L) REF ELEM tpis91SI 1. 0. 0. 0.L 1690.000 6000.000 1000.
3.27138941E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

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

4.88266711E+03-1.32661107E+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
Si
g 8/97SI 1. 0. 0. 0.G 200.000 6000.000 1000.
2.56371361E+00-1.78466111E-04 1.79350110E-07-4.29523267E-11 3.18031914E-15
5.33892074E+04 5.70013156E+00 3.76455433E+00-7.08058183E-03 1.55122642E-05
-1.50413025E-08 5.36989135E-12 5.32046985E+04 2.98448699E-01 5.41222513E+04
Si+
g 4/97SI 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.64158872E+00-1.49478120E-04 6.00918060E-08-1.05739518E-11 6.84134486E-16
1.48706413E+05 4.76759055E+00 4.23261120E+00-7.43108582E-03 1.31425970E-05
-1.07435622E-08 3.34175244E-12 1.48410392E+05-2.74005263E+00 1.49438517E+05
SiC
tpis91SI 1.C 1. 0. 0.G 200.000 5000.000 1000.
3.60569438E+00 1.08997857E-03-2.65565693E-07 2.83964610E-11-1.14699290E-15
8.72518062E+04 6.29351987E+00 3.61870032E+00-1.69837205E-03 1.05445672E-05
-1.36592030E-08 5.65166423E-12 8.73209355E+04 6.73629252E+00 8.83931994E+04
SiC2
tpis91SI 1.C 2. 0. 0.G 200.000 5000.000 1000.
6.79594334E+00 6.41166506E-05 5.85686132E-08 5.09494392E-11-8.24970091E-15
7.35214635E+04-9.25719053E+00 4.48177999E+00 9.85019091E-04 9.67775203E-06
-1.35404839E-08 5.35726110E-12 7.44935373E+04 4.18708948E+00 7.59348342E+04
SiCL
tpis91SI 1.CL 1. 0. 0.G 200.000 6000.000 1000.
4.39198397E+00 1.85994034E-04-7.13210523E-08 1.89681215E-11-1.60705131E-15
1.57842905E+04 3.47826555E+00 3.67188028E+00 3.62626411E-03-6.57182298E-06
5.63739948E-09-1.83970287E-12 1.59141045E+04 6.84925999E+00 1.71222620E+04
SiCL2
tpis91SI 1.CL 2. 0. 0.G 200.000 6000.000 1000.
6.66685601E+00 3.50875813E-04-1.39715158E-07 2.41100753E-11-1.51056863E-15
-2.16997234E+04-4.42268697E+00 2.99426221E+00 1.93692231E-02-3.87596130E-05
3.54295462E-08-1.21328024E-11-2.10881047E+04 1.24693047E+01-1.96126154E+04
SiCL3
tpis91SI 1.CL 3. 0. 0.G 200.000 6000.000 1000.
9.38506188E+00 6.46782805E-04-2.57330851E-07 4.43826188E-11-2.77966811E-15
-4.34244210E+04-1.59536480E+01 2.93759801E+00 3.36963404E-02-6.68832728E-05
6.08270426E-08-2.07615914E-11-4.23369913E+04 1.37760842E+01-4.04439552E+04
SiHCL3
j12/76SI 1.H 1.CL 3. 0.G 200.000 6000.000 1000.
1.01773476E+01 2.74233559E-03-1.04129791E-06 1.74343391E-10-1.07022049E-14
-6.31511844E+04-2.17895350E+01 2.15272591E+00 3.82473675E-02-6.49165574E-05
5.38067326E-08-1.72482422E-11-6.15479149E+04 1.65071075E+01-5.96814485E+04
SiCL4
tpis91SI 1.CL 4. 0. 0.G 200.000 6000.000 1000.
1.21208679E+01 9.23096871E-04-3.66895768E-07 6.32375916E-11-3.95872959E-15
-8.35183751E+04-3.00002311E+01 3.58461520E+00 4.37387527E-02-8.52183623E-05
7.65080633E-08-2.58767210E-11-8.20427820E+04 9.56277340E+00-7.96438996E+04
SiF2
T 8/03SI 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.19390519E+00 8.33925041E-04-3.28508545E-07 5.62901775E-11-3.50955198E-15
-7.74832375E+04-5.09916171E+00 2.97179653E+00 1.12488760E-02-1.21015308E-05
4.86338012E-09-2.30419482E-13-7.67006540E+04 1.10843008E+01-7.54120495E+04
SiF3
T 8/03SI 1.F 3. 0. 0.G 200.000 6000.000 1000.
8.53373721E+00 1.51373466E-03-5.95570184E-07 1.01971950E-10-6.35433845E-15
-1.22404807E+05-1.58446010E+01 2.73118713E+00 2.17689381E-02-2.75719554E-05
1.60951524E-08-3.47580296E-12-1.21042135E+05 1.30072861E+01-1.19473701E+05
SiHF3
T 8/03SI 1.F 3.H 1. 0.G 200.000 6000.000 1000.
9.16502323E+00 3.75614479E-03-1.43309291E-06 2.40660850E-10-1.48026591E-14
-1.48632262E+05-2.10748370E+01 1.96239441E+00 2.53209108E-02-2.32513149E-05
6.98460431E-09 6.97338685E-13-1.46767690E+05 1.55974888E+01-1.45248458E+05
SiF4
T 8/03SI 1.F 4. 0. 0.G 200.000 6000.000 1000.
1.07428193E+01 2.32397079E-03-9.12894519E-07 1.56145418E-10-9.72346468E-15
-1.98002728E+05-2.89723090E+01 2.32194412E+00 3.25987937E-02-4.37937019E-05
2.84077065E-08-7.23442490E-12-1.96043612E+05 1.27516051E+01-1.94236601E+05
SiH3 Silyl
T 9/10SI 1.H 3. 0. 0.G 200.000 6000.000 1000.
4.64410852E+00 5.16792610E-03-1.95245477E-06 3.25695901E-10-1.99385700E-14
2.19041121E+04-2.68493651E+00 3.82671618E+00-2.54395708E-03 2.63637702E-05
-3.10117678E-08 1.15305756E-11 2.26629674E+04 4.07337310E+00 2.38679128E+04
SiH4 Silane
tpis91SI 1.H 4. 0. 0.G 200.000 6000.000 1000.
4.94593161E+00 7.63968580E-03-2.85610284E-06 4.73192416E-10-2.88329077E-14

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

1.90493028E+03-6.83351181E+00 3.21451857E+00 6.18295432E-04 2.98188129E-05

-3.85948260E-08 1.51170732E-11 2.99322331E+03 5.04679455E+00 4.17342694E+03
SiO2(a-qz)
tpis91SI 1.O 2. 0. 0.C 200.000 848.000 848.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 9.36474238E-01 1.16907140E-02 3.31333870E-05
-9.45835661E-08 6.37504640E-11-1.10466139E+05-4.59778443E+00-1.09531410E+05
SiO2(b-qz)
tpis91SI 1.O 2. 0. 0.C 848.000 1200.000 1000.
4.52952148E+01-6.89010045E-02 3.18530112E-05 0.00000000E+00 0.00000000E+00
-1.29761663E+05-2.45973683E+02 2.96202285E+01-4.76273168E-02 2.62543099E-05
0.00000000E+00 0.00000000E+00-1.22857286E+05-1.56169050E+02-1.09531410E+05
SiO2(b-crt)
tpis91SI 1.O 2. 0. 0.C 1200.000 1996.000 1200.
6.36428254E+02-1.56353801E+00 1.44256615E-03-5.86020439E-07 8.86037022E-11
-3.15855042E+05-3.36768557E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.09531410E+05
SiO2(L)
tpis91SI 1.O 2. 0. 0.C 1996.000 6000.000 1996.
1.00426844E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.13997601E+05-5.55336303E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.09531410E+05
SiS2 Solid
B /89SI 1S 2
0
0S 298.150 1363.000 1000.

3
4
1
2
3
4
1
2
3
4
1
2
3
4
1
2
3
4
1

8.40271418E+00 3.13408157E-03-2.30381538E-06 1.32114291E-09-2.82789755E-13

-2.82649031E+04-3.89938340E+01 8.91436638E+00 1.35634414E-03 2.22767520E-09
-3.02264623E-12 1.41797358E-15-2.83821677E+04-4.15331497E+01-2.56640500E+04
SiS2 Liquid
B /89SI 1S 2
0
0L 1363.000 1500.000 1363.

2
3
4
1

1.20789350E+01-2.42499074E-06 8.45243131E-10 0.00000000E+00 0.00000000E+00

-3.04270857E+04-6.17829516E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.56640500E+04
SI2H6 Disilane T09/10SI 2.H 6. 0. 0.G 200.000 6000.000 1000.
9.27970583E+00 1.15438897E-02-4.30500975E-06 7.12124359E-10-4.33460116E-14
5.70403468E+03-2.46974582E+01 1.55260596E+00 3.33462766E-02-2.85791017E-05
1.35479063E-08-2.68032304E-12 7.93975499E+03 1.53947660E+01 9.65781507E+03
Si2N2O(cr)
g 7/95SI 2.N 2.O 1. 0.S 298.150 2500.000 1000.
8.18920340E+00 1.14248449E-02-7.62302274E-06 2.62439099E-09-3.38291627E-13
-1.17067385E+05-4.49072095E+01-2.02068120E+01 1.70481775E-01-3.36425863E-04
3.00240707E-07-9.98126821E-11-1.13108089E+05 8.22531652E+01-1.13981461E+05
Si3N4(cr)
tpis91SI 3.N 4. 0. 0.S 200.000 298.150 298.15
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-8.41188419E-01 4.03409573E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00-9.62922439E+04 7.10843810E-01-9.47500213E+04
Si3N4(cr)
tpis91SI 3.N 4. 0. 0.S 298.150 4000.000 1000.
1.04649386E+01 1.12828863E-02-3.57685607E-06 5.27937585E-10-2.11602722E-14
-9.86272304E+04-5.56190486E+01-4.41420864E+00 8.69688991E-02-1.50867590E-04
1.28733051E-07-4.17424054E-11-9.62012076E+04 1.28170867E+01-9.47500213E+04
Sn
g 7/97SN 1. 0. 0. 0.G 200.000 6000.000 1000.
4.57482681E+00-6.10308874E-04-1.01814380E-08 2.65202759E-11-2.61470497E-15
3.43375596E+04-6.81598202E+00 3.27174727E+00-7.88384152E-03 2.46249607E-05
-2.29308748E-08 6.89625049E-12 3.54252671E+04 3.06908288E+00 3.62258269E+04
Sn+
g 7/97SN 1.E -1. 0. 0.G 298.150 6000.000 1000.
9.09334592E-01 2.61287498E-03-1.00435567E-06 1.54375136E-10-8.50398656E-15
1.22053624E+05 1.55657513E+01 2.40922493E+00 7.42875865E-04-2.09253811E-06
2.29144488E-09-6.87282516E-13 1.21452949E+05 7.07630428E+00 1.22189994E+05
Sng 9/97SN 1.E 1. 0. 0.G 298.150 6000.000 1000.
3.38410748E+00-8.80815481E-04 3.38544837E-07-5.70544873E-11 3.51582419E-15
2.06352172E+04 2.78085147E+00 7.36518531E-01 1.42320567E-02-2.99454816E-05
2.60259129E-08-8.26070834E-12 2.09531485E+04 1.44706226E+01 2.15882775E+04
SnCL4
A 6/05SN 1.CL 4. 0. 0.G 200.000 6000.000 1000.
1.25468107E+01 4.79645391E-04-1.91534394E-07 3.31148945E-11-2.07745631E-15
-6.14347051E+04-2.80448484E+01 6.07625961E+00 3.67563794E-02-7.83942220E-05
7.48718751E-08-2.64443330E-11-6.04561975E+04 1.14105530E+00-5.75679866E+04

2
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1
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1
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SnH3
A 6/03SN 1.H 3. 0. 0.G 200.000 6000.000 1000.
5.74268626E+00 4.17438755E-03-1.59271756E-06 2.67398805E-10-1.64420757E-14
2.88099739E+04-5.79999417E+00 2.51665233E+00 1.19692102E-02-8.98742665E-06
4.28077808E-09-1.20390097E-12 2.98376466E+04 1.13462623E+01 3.10484683E+04
SnH4
A 6/05SN 1.H 4. 0. 0.G 200.000 6000.000 1000.
6.87731163E+00 6.00435553E-03-2.29126546E-06 3.84721086E-10-2.36582342E-14
1.67360992E+04-1.45555411E+01 1.45448972E+00 1.97331667E-02-1.50202098E-05
5.71807525E-09-9.34057366E-13 1.83862382E+04 1.39894617E+01 1.95751283E+04
T Tritium (g)
T 9/10T 1. 0. 0. 0.G 298.150 6000.000 1000.
2.49998502E+00 2.43707072E-08-2.90326886E-11 7.16590067E-15-5.12428637E-19
2.61198580E+04 1.19729356E+00 2.49999907E+00-4.39694760E-07 2.02542822E-09
-2.95667708E-12 1.35888236E-15 2.61198603E+04 1.19728142E+00 2.68652281E+04
T2 REF ELEMENT
T 9/10T 2. 0. 0. 0.G 298.150 6000.000 1000.
2.82044005E+00 1.59054981E-03-5.64601724E-07 9.75833422E-11-6.18749061E-15
-8.68446069E+02 2.01899337E+00 3.64109204E+00-8.65662385E-04 1.42827139E-06
2.19963733E-10-4.85880795E-13-1.05993944E+03-2.11096427E+00 0.00000000E+00
W(cr) REF ELEMENT j 6/66W 1. 0. 0. 0.S 200.000 2600.000 1000.
2.60236087E+00 9.20955167E-04-3.22376790E-07 1.22450891E-10-1.60015400E-14
-7.86862957E+02-1.11025130E+01 1.63062672E+00 8.86791911E-03-2.11727341E-05
2.25270259E-08-8.54544897E-12-7.33745920E+02-7.24762635E+00 0.00000000E+00
W(cr)
j 6/66W 1. 0. 0. 0.S 2600.000 3680.000 2600.
-3.98259537E+03 4.65395789E+00-2.03409731E-03 3.94317265E-07-2.85755667E-11
2.72577137E+06 2.41193460E+04-9.75244372E+01 1.47975052E-01-8.01533294E-05
1.90005082E-08-1.64316251E-12 5.31982485E+04 5.71698266E+02 0.00000000E+00
W(L)
j 6/66W 1. 0. 0. 0.L 3680.000 6000.000 3680.
4.27734166E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.75467476E+03-2.08629067E+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
W
g 4/98W 1. 0. 0. 0.G 200.000 6000.000 1000.
6.33925271E+00-1.45843291E-03-1.91586930E-08 9.96011030E-11-1.02301182E-14
9.94490638E+04-1.71151491E+01 3.18637795E+00-6.40302261E-03 1.66668737E-05
-6.94699819E-09-1.55219874E-12 1.01582266E+05 4.00007030E+00 1.02380480E+05
Xe REF ELEMENT
g 1/99XE 1. 0. 0. 0.G 200.000 6000.000 1000.
2.50024133E+00-4.69660973E-07 2.96022821E-10-7.40632003E-14 6.36936063E-18
-7.45462934E+02 6.16309761E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-7.45375000E+02 6.16441993E+00 0.00000000E+00
Xe+
g 3/97XE 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.59103639E+00-1.66257715E-04 8.73848934E-08-1.27035729E-11 5.69694480E-16
1.40726554E+05 7.04851028E+00 2.50007882E+00-6.54502970E-07 1.93487417E-09
-2.42814950E-12 1.09865650E-15 1.40760519E+05 7.55038739E+00 1.41505901E+05
Zn(cr)REF ELEMENT coda89ZN 1. 0. 0. 0.S 200.000 692.730 692.73
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.85068929E+00 9.17791410E-03-2.61047009E-05
3.38568767E-08-1.39430709E-11-7.89403133E+02-7.38526333E+00 0.00000000E+00
Zn(L)
coda89ZN 1. 0. 0. 0.L 692.730 6000.000 1000.
3.77653043E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-4.31695298E+02-1.56708437E+01 3.77653043E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-4.31695298E+02-1.56708437E+01 0.00000000E+00
Zn
g 6/97ZN 1. 0. 0. 0.G 200.000 6000.000 1000.
2.51144168E+00-2.75615201E-05 2.32415773E-08-8.12598325E-12 1.00424604E-15
1.49344733E+04 5.05822302E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.49380507E+04 5.11886101E+00 1.56834257E+04
Zn+
g 6/97ZN 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.53064010E+00-7.04006962E-05 5.61823092E-08-1.86085691E-11 2.18685832E-15
1.24688039E+05 5.64830699E+00 2.50000000E+00 4.33387135E-14-1.14191863E-16
1.25123823E-19-4.86312312E-23 1.24697992E+05 5.81199561E+00 1.25443367E+05
ZnCO3 solid
T06/10ZN 1.C 1.O 3. 0.S 298.150 500.000 500.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 4.68343979E+00 1.65778120E-02 7.32790886E-08
-6.16513205E-11 0.00000000E+00-1.20970275E+04-2.17193526E+01-9.96330511E+03

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ZnCl2(G)
T 2/03ZN 1.CL 2. 0. 0.G 298.150 5000.000 1000.
7.61145422E+00-3.15964547E-04 2.06215336E-07-5.29364361E-11 4.50903014E-15
-3.43210793E+04-1.02719919E+01 3.85545098E+00 1.83777322E-02-3.71779377E-05
3.42343110E-08-1.18362789E-11-3.36541943E+04 7.20305359E+00-3.19542583E+04
ZnSO4(a)
j 3/79ZN 1.S 1.O 4. 0.S 200.000 540.000 540.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00-1.38344657E+00 8.73784284E-02-2.28793506E-04
3.46079600E-07-2.01391250E-10-1.19922252E+05 2.63494711E+00-1.17883536E+05
ZnSO4(a')
j 3/79ZN 1.S 1.O 4. 0.S 540.000 1013.000 1000.
1.59277011E+01 1.15160104E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.22619432E+05-7.81072009E+01 1.60863189E+01-1.48907178E-04 2.09558771E-06
-1.11418108E-09 1.60483859E-13-1.22579876E+05-7.86189063E+01-1.17883536E+05
ZnSO4(b)
j 3/79ZN 1.S 1.O 4. 0.S 1013.000 6000.000 1000.
1.74616183E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.21136788E+05-8.51421182E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.17883536E+05
Zn3N2 solid
T06/10ZN 3.N 2. 0. 0.G 298.150 700.000 700.
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.17716772E+01-8.41848493E-02 2.73214559E-04
-3.41624578E-07 1.57568588E-10-7.28095019E+03-9.52995666E+01-2.71838028E+03
Zr(a)REF-ELEMENT j 6/79ZR 1. 0. 0. 0.C 200.000 1135.000 1000.
2.28119546E+00 1.46971684E-03-1.04657661E-08 0.00000000E+00 0.00000000E+00
-6.61803148E+02-8.57377199E+00 2.18288840E+00 5.42886392E-03-1.21463951E-05
1.31132729E-08-4.83818353E-12-8.08441355E+02-8.94741837E+00 0.00000000E+00
Zr(b)
j 6/79ZR 1. 0. 0. 0.C 1135.000 2125.000 1135.
4.06876252E+00-1.58489741E-03 1.02995149E-06-1.55767645E-10 2.30284753E-14
-6.91172280E+02-1.78593407E+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
Zr(L)
j 6/79ZR 1. 0. 0. 0.C 2125.000 6000.000 2125.
5.03216666E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.10084626E+03-2.54797587E+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
Zr
g 1/98ZR 1. 0. 0. 0.G 200.000 6000.000 1000.
2.49878954E+00 6.91180827E-04-1.34915621E-07 2.71133499E-11-2.15533477E-15
7.15253172E+04 7.82851169E+00 1.23878293E+00 1.28199526E-02-2.72184195E-05
2.33519454E-08-7.11224863E-12 7.13395832E+04 1.19478885E+01 7.20810500E+04
Zr+
g 1/98ZR 1.E -1. 0. 0.G 298.150 6000.000 1000.
2.90237827E+00 5.57755660E-04-1.96502910E-07 2.74204008E-11-1.38947465E-15
1.49096061E+05 5.60875102E+00 2.66927489E+00 5.62567594E-03-1.45423030E-05
1.46424703E-08-5.10545621E-12 1.48944189E+05 5.72828523E+00 1.49888122E+05
Zrg 2/98ZR 1.E 1. 0. 0.G 298.150 6000.000 1000.
3.24532451E+00-7.60611016E-04 2.96850085E-07-5.05393871E-11 3.13650707E-15
6.56758010E+04 4.30674855E+00 3.26309733E+00 3.27291877E-03-1.24920417E-05
1.36459722E-08-4.95578584E-12 6.54718838E+04 3.21912112E+00 6.65045081E+04
ZrCl2
GAS T04/09ZR 1.CL 2. 0. 0.G 200.000 6000.000 1000.
7.47690409E+00-3.90077560E-04 4.49588154E-07-1.00593129E-10 7.07247830E-15
-2.46124762E+04-7.46274348E+00 4.34058933E+00 1.63563853E-02-3.42883792E-05
3.23311783E-08-1.12968797E-11-2.41172228E+04 6.84006971E+00-2.23404626E+04
ZrCl4
GAS T04/09ZR 1.CL 4. 0. 0.G 200.000 6000.000 1000.
1.25388691E+01 4.68390664E-04-1.77102022E-07 2.87099759E-11-1.67923392E-15
-1.08497974E+05-2.76179585E+01 6.20637915E+00 3.52843717E-02-7.37445208E-05
6.92032642E-08-2.40923057E-11-1.07526515E+05 1.05753284E+00-1.04633947E+05
ZrF
GAS
T03/09ZR 1.F 1. 0. 0.G 200.000 6000.000 1000.
3.38688800E+00 2.04600989E-03-7.59176601E-07 1.26056631E-10-7.58364015E-15
8.90966754E+03 9.52192128E+00 2.69236278E+00 7.48051887E-03-1.33817506E-05
1.19949574E-08-3.99389415E-12 8.92449985E+03 1.22365869E+01 9.96330511E+03
ZrF2
T03/09ZR 1.F 2. 0. 0.G 200.000 6000.000 1000.
6.73088804E+00-1.47722198E-04 3.60481869E-07-8.65134735E-11 6.26620909E-15
-6.92624933E+04-4.55231636E+00 2.47841030E+00 1.95379250E-02-3.58342789E-05
3.06330400E-08-9.95169592E-12-6.84762148E+04 1.54841318E+01-6.71296324E+04

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1
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ZrF4
T03/09ZR 1.F 4. 0. 0.G 200.000 6000.000 1000.
1.18751746E+01 1.14479739E-03-4.22965285E-07 6.61788904E-11-3.71160983E-15
-2.05122096E+05-3.01914812E+01 4.58053669E+00 2.97512676E-02-3.99641630E-05
2.13915125E-08-3.09967986E-12-2.03662434E+05 5.02776811E+00-2.01286666E+05
ZrN(cr)
g11/00ZR 1.N 1. 0. 0.C 200.000 3225.000 1000.
4.99765567E+00 1.78678369E-03-5.99931974E-07 1.71619978E-10-1.82543899E-14
-4.62790894E+04-2.44795867E+01-1.60328785E+00 4.35533644E-02-1.02726808E-04
1.12383910E-07-4.61701410E-11-4.53999154E+04 4.48754928E+00-4.46494141E+04
ZrN(L)
g11/00ZR 1.N 1. 0. 0.C 3225.000 6000.000 3225.
7.04503332E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-3.88284269E+04-3.44398326E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.46494141E+04
ZrN
j 6/63ZR 1.N 1. 0. 0.G 200.000 6000.000 1000.
4.14379006E+00 4.04305888E-04-1.44632454E-07 2.47605141E-11-1.54279431E-15
8.44614196E+04 4.15937428E+00 3.07188725E+00 2.64300377E-03 3.18503315E-07
-3.63351195E-09 2.02679884E-12 8.47684947E+04 9.80588959E+00 8.57984415E+04
ZrO
tpis82ZR 1.O 1. 0. 0.G 200.000 6000.000 1000.
7.28948415E+00-2.89025956E-03 1.15819518E-06-1.81845759E-10 1.04592542E-14
7.68599233E+03-1.41739380E+01 4.12154711E+00-1.31755476E-02 6.92643944E-05
-9.58477024E-08 4.10233418E-11 9.00839466E+03 5.57698257E+00 1.00935242E+04
ZrO2(III)
tpis82ZR 1.O 2. 0. 0.C 200.000 1445.000 500.
-1.62537637D+05 8.22317861D+00 1.08874010D-03 0.00000000D+00 0.00000000D+00
-1.35380141D+05-4.20306592D+01-2.44225421D-01 3.25254371D-02-1.70816981D-05
-7.01167433D-08 8.21427588D-11-1.33457032D+05-1.02907213D+00-1.32334918E+05
ZrO2(II)
tpis82ZR 1.O 2. 0. 0.C 1445.000 2620.000 1445.
9.39321740E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.34811424E+05-4.82323951E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05
ZrO2(I)
tpis82ZR 1.O 2. 0. 0.C 2620.000 2983.000 2620.
9.62173357E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.33846605E+05-4.94342620E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05
ZrO2(L)
tpis82ZR 1.O 2. 0. 0.C 2983.000 6000.000 2983.
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.30197562E+05-6.50506635E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05
ZrO2
g10/99ZR 1.O 2. 0. 0.G 200.000 6000.000 1000.
5.98235677E+00 1.40244921E-03-8.01479968E-07 2.01946530E-10-1.55469837E-14
-4.01159334E+04-1.88917198E+00 3.94164371E+00 6.13300463E-03-1.28111361E-06
-5.39636581E-09 3.37255664E-12-3.95586628E+04 8.73591404E+00-3.81312593E+04

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