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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 22.39 kcal/mol, for 4 solids
Average unsigned error in PM6 HoF: 216.62 kcal/mol, for 4 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
2050 (JSmol) 0.0 -26.3 -471.3 15.2 74.6 Rhenium (Re) (ICSD 40355) hcp
2051 (JSmol) -307.9 -283.8 39.8 58.1 Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
2052 (JSmol) -378.2 -362.2 25.7 19.1 Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
2053 (JSmol) -1318.9 -1351.1 22.7 22.5 tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
2054 (JSmol) -63.1 -32.7 81.8 19.0 24.6 Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
2055 (JSmol) -34.4 23.2 19.1 73.4 Rhenium(iv) tetrachloride (ReCl4) (ICSD 1301314)
2056 (JSmol) -65.3 29.5 18.9 24.1 Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
2057 (JSmol) -87.2 -29.8 16.7 9.4 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)
2058 (JSmol) -396.1 -334.7 12.5 28.1 bis(a,a'-Dithio-bis(formamidinium)) dichloride hexachloro-rhenium(iv) trihydrate (DEBJOJ)
2059 (JSmol) -254.0 -164.5 11.2 24.5 tris(Tetrachlorocatecholato-O,O')-rhenium(vi) anisole solvate (FEGFUS)
2060 (JSmol) -39.9 -17.6 107.6 14.3 9.1 Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
2061 (JSmol) -38.1 -64.2 12.9 19.6 Dimethylammonium hexabromo-rhenium (COJYAB)
2062 (JSmol) -14.1 -85.4 15.2 18.5 tetrakis(Terpyridinium) bis(aqua-tetrabromo-oxo-rhenate(v)) hexabromo-rhenate(iv) tetrabromide dihydrate (MIGDUC)
2063 (JSmol) -116.5 -19.6 16.9 20.5 trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide solvate (NOYRUO)
2064 (JSmol) -55.7 79.3 11.2 50.1 Rhenium(iii) triiodide (ReI3) (ICSD 1250140)
2065 (JSmol) -296.4 -285.8 -193.7 23.2 23.6 Rhenium(vii) oxide (Re2O7) (ICSD 15217)
2066 (JSmol) -742.5 -639.7 27.4 32.8 Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)