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       -72.6     -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)