Time stamp: Thu Mar 11 08:55:57 2021
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: 23.24 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 133.61 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2064 (JSmol) -88.6 -15.1 25.0 32.5 (cryptand)-sodium tris(1,2,3-h-cycloocta-1,3,5-trienyl)-tantalum (OGISAY)
2065 (JSmol) -511.5 -513.7 31.2 23.1 1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
2066 (JSmol) -194.2 -217.3 10.1 12.8 15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
2067 (JSmol) -617.6 -555.6 13.5 15.3 18-Crown-6 oxonium hexachloro-tantalum(v) (TEDYUW)
2068 (JSmol) -852.5 -854.4 34.5 26.8 Betainium hexafluoro-tantalum(iv) dihydrate (CEYCEO)
2069 (JSmol) -484.0 -484.8 29.1 35.4 Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
2070 (JSmol) -845.5 -843.6 24.8 27.2 Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
2071 (JSmol) 0.0 -201.1 71.4 64.1 Tantalum (Ta) (ICSD 652900) bcc
2072 (JSmol) -455.0 -455.7 -609.1 69.6 68.3 Tantalum(V) pentafluoride (TaF5) (ICSD 171155)
2073 (JSmol) -328.9 -.- 8.7 -.- Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
2074 (JSmol) -180.1 -.- 66.6 -.- Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
2075 (JSmol) -143.0 -170.7 -171.0 41.1 28.7 Tantalum(v) pentabromide (TaBr5) (ICSD 109324)
2076 (JSmol) -163.1 -.- 20.4 -.- Tantalum(v) pentabromide (TaBr5) (ICSD 1301641)
2077 (JSmol) -205.3 -200.8 -180.4 62.4 46.8 Tantalum(v) pentachloride (TaCl5) (ICSD 409433)
2078 (JSmol) -941.7 -1284.5 35.5 63.8 Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
2079 (JSmol) -1486.7 -1474.9 8.7 30.3 Trityl hexakis(pentafluorophenoxy)-tantalum (QINKON)
2080 (JSmol) -458.0 -376.2 23.2 22.9 tetrakis(2,2,6,6-Tetramethylheptane-3,5-dionato)-tantalum(v) hexachlorotantalate (QAQPAA)
2081 (JSmol) -155.9 -78.8 16.6 15.5 tetrakis(hexahydro-pyrimido[1,2-a]pyrimidyl)-tantalum hexachloro-tantalum (EMUDAR)
2082 (JSmol) -681.7 -700.8 27.0 30.9 tris(2-Ammonioethyl)amine heptafluoro-tantalum fluoride (QAJJIV)
2083 (JSmol) -138.3 -84.1 29.4 29.8 tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
2084 (JSmol) -535.4 -534.9 27.5 31.5 tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
2085 (JSmol) -343.7 -247.9 22.2 27.1 tris(Guanidinium) tetrakis(peroxo)tantalum(v) (ABUNOB)
2086 (JSmol) -489.0 -478.4 -749.0 64.0 43.0 Tantalum(v) pentoxide (Ta2O5) (ICSD 95462)
2087 (JSmol) -473.7 -290.6 59.4 15.8 Tantalum bromide (Ta6Br14) (ICSD 402031)
2088 (JSmol) -256.4 -367.3 78.3 16.9 Tantalum iodide (Ta6I14) (ICSD 300282)