Time stamp: Sun Jul 12 17:28:18 2020 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 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 23.21 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 133.60 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2056  (JSmol)               -89.1      -38.9       25.1   32.2   (cryptand)-sodium tris(1,2,3-h-cycloocta-1,3,5-trienyl)-tantalum (OGISAY)
  2057  (JSmol)              -511.2     -513.7       31.2   22.7   1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
  2058  (JSmol)              -194.4     -216.9       10.2   10.8   15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
  2059  (JSmol)              -617.1     -555.5       13.5   15.9   18-Crown-6 oxonium hexachloro-tantalum(v) (TEDYUW)
  2060  (JSmol)              -848.3     -856.2       34.5   27.0   Betainium hexafluoro-tantalum(iv) dihydrate (CEYCEO)
  2061  (JSmol)              -481.9     -483.9       29.2   33.1   Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
  2062  (JSmol)              -844.4     -843.3       24.8   27.7   Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
  2063  (JSmol)     0.0       -72.7     -201.1       71.3   64.1   Tantalum (Ta) (ICSD 652900) bcc
  2064  (JSmol)  -455.0      -454.4     -609.1       70.0   68.3   Tantalum(V) pentafluoride (TaF5) (ICSD 171155)
  2065  (JSmol)              -329.0        -.-        8.6    -.-   Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
  2066  (JSmol)              -180.1        -.-       66.6    -.-   Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
  2067  (JSmol)  -143.0      -170.7     -170.9       41.1   28.7   Tantalum(v) pentabromide (TaBr5) (ICSD 109324)
  2068  (JSmol)              -163.1        -.-       20.4    -.-   Tantalum(v) pentabromide (TaBr5) (ICSD 1301641)
  2069  (JSmol)  -205.3      -200.9     -180.4       62.4   46.8   Tantalum(v) pentachloride (TaCl5) (ICSD 409433)
  2070  (JSmol)              -941.5    -1284.5       35.5   63.8   Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
  2071  (JSmol)             -1486.8    -1474.9        8.6   30.3   Trityl hexakis(pentafluorophenoxy)-tantalum (QINKON)
  2072  (JSmol)              -458.1     -376.1       23.3   23.0   tetrakis(2,2,6,6-Tetramethylheptane-3,5-dionato)-tantalum(v) hexachlorotantalate (QAQPAA)
  2073  (JSmol)              -154.7      -78.7       16.6   15.1   tetrakis(hexahydro-pyrimido[1,2-a]pyrimidyl)-tantalum hexachloro-tantalum (EMUDAR)
  2074  (JSmol)              -681.3     -695.1       26.8   28.8   tris(2-Ammonioethyl)amine heptafluoro-tantalum fluoride (QAJJIV)
  2075  (JSmol)              -138.3      -83.3       29.4   29.7   tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
  2076  (JSmol)              -534.7     -534.9       27.6   31.5   tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
  2077  (JSmol)              -338.9     -248.5       22.1   25.9   tris(Guanidinium) tetrakis(peroxo)tantalum(v) (ABUNOB)
  2078  (JSmol)  -489.0      -478.4     -749.0       64.0   43.0   Tantalum(v) pentoxide (Ta2O5) (ICSD 95462)
  2079  (JSmol)              -473.5     -290.7       59.4   15.8   Tantalum bromide (Ta6Br14) (ICSD 402031)
  2080  (JSmol)              -256.3     -367.3       78.3   16.9   Tantalum iodide (Ta6I14) (ICSD 300282)