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 17 Rhenium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 34.87 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 110.34 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2126 (JSmol) -38.2 -50.4 13.1 21.2 Dimethylammonium hexabromo-rhenium (COJYAB)
2127 (JSmol) -77.3 11.5 38.5 23.5 Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
2128 (JSmol) 0.0 -26.3 -.- 15.2 -.- Rhenium (Re) (ICSD 40355) hcp
2129 (JSmol) -39.9 -15.1 79.8 14.5 49.5 Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
2130 (JSmol) -63.1 -32.5 56.4 24.2 44.9 Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
2131 (JSmol) -33.0 21.1 26.7 73.2 Rhenium(iv) tetrachloride (ReCl4) (ICSD 1301314)
2132 (JSmol) -317.9 -288.2 40.1 59.0 Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
2133 (JSmol) -396.1 -367.6 44.2 23.8 Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
2134 (JSmol) -107.4 -46.7 16.0 9.6 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)
2135 (JSmol) -417.8 -364.9 19.5 31.6 bis(a,a'-Dithio-bis(formamidinium)) dichloride hexachloro-rhenium(iv) trihydrate (DEBJOJ)
2136 (JSmol) -20.3 -124.7 16.9 20.9 tetrakis(Terpyridinium) bis(aqua-tetrabromo-oxo-rhenate(v)) hexabromo-rhenate(iv) tetrabromide dihydrate (MIGDUC)
2137 (JSmol) -1325.3 -1327.3 18.3 24.4 tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
2138 (JSmol) -267.4 -201.2 22.3 24.9 tris(Tetrachlorocatecholato-O,O')-rhenium(vi) anisole solvate (FEGFUS)
2139 (JSmol) -118.3 -33.1 19.8 21.3 trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide solvate (NOYRUO)
2140 (JSmol) -51.5 63.5 11.2 62.4 Rhenium(iii) triiodide (ReI3) (ICSD 1250140)
2141 (JSmol) -296.4 -204.5 46.7 30.8 Rhenium(vii) oxide (Re2O7) (ICSD 15217)
2142 (JSmol) -746.6 -654.2 26.4 33.4 Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)