HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 25 Tantalum-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 21.87 kcal/mol, for 5 solids
Average unsigned error in PM6 HoF: 120.43 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1987 (JSmol) 0.0 -158.7 71.3 27.0 Tantalum (Ta) (ICSD 652900) bcc
1988 (JSmol) -126.8 -130.2 31.3 28.9 tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
1989 (JSmol) -319.0 -189.8 20.9 25.8 tris(Guanidinium) tetrakis(peroxo)tantalum(v) (ABUNOB)
1990 (JSmol) -328.8 -412.7 8.5 6.5 Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
1991 (JSmol) -455.0 -454.6 -601.5 69.3 68.2 Tantalum(V) pentafluoride (TaF5) (ICSD 171155)
1992 (JSmol) -484.1 -504.8 28.7 28.3 Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
1993 (JSmol) -510.2 -508.6 35.0 20.8 1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
1994 (JSmol) -527.9 -526.9 26.4 30.5 tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
1995 (JSmol) -844.2 -864.2 31.0 25.7 Betainium hexafluoro-tantalum(iv) dihydrate (CEYCEO)
1996 (JSmol) -839.7 -840.0 37.3 31.4 Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
1997 (JSmol) -679.9 -687.9 31.1 28.5 tris(2-Ammonioethyl)amine heptafluoro-tantalum fluoride (QAJJIV)
1998 (JSmol) -1479.4 -1414.8 10.1 30.3 Trityl hexakis(pentafluorophenoxy)-tantalum (QINKON)
1999 (JSmol) -36.1 -48.9 24.3 20.6 (cryptand)-sodium tris(1,2,3-h-cycloocta-1,3,5-trienyl)-tantalum (OGISAY)
2000 (JSmol) -941.1 -1265.6 35.4 63.7 Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
2001 (JSmol) -178.9 -170.9 21.9 10.5 15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
2002 (JSmol) -152.0 -65.5 13.8 14.2 tetrakis(hexahydro-pyrimido[1,2-a]pyrimidyl)-tantalum hexachloro-tantalum (EMUDAR)
2003 (JSmol) -456.2 -398.4 18.7 22.4 tetrakis(2,2,6,6-Tetramethylheptane-3,5-dionato)-tantalum(v) hexachlorotantalate (QAQPAA)
2004 (JSmol) -180.1 -192.0 66.6 61.5 Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
2005 (JSmol) -205.3 -198.5 -174.2 26.0 46.9 Tantalum(v) pentachloride (TaCl5) (ICSD 409433)
2006 (JSmol) -606.7 -539.3 9.9 15.5 18-Crown-6 oxonium hexachloro-tantalum(v) (TEDYUW)
2007 (JSmol) -143.0 -155.4 -161.0 9.7 27.3 Tantalum(v) pentabromide (TaBr5) (ICSD 109324)
2008 (JSmol) -163.2 -134.1 20.4 61.0 Tantalum(v) pentabromide (TaBr5) (ICSD 1301641)
2009 (JSmol) -489.0 -471.8 -736.8 52.9 42.7 Tantalum(v) pentoxide (Ta2O5) (ICSD 95462)
2010 (JSmol) -471.2 -274.8 62.9 15.8 Tantalum bromide (Ta6Br14) (ICSD 402031)
2011 (JSmol) -242.3 -347.1 69.1 17.2 Tantalum iodide (Ta6I14) (ICSD 300282)