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 17 Rhenium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 35.03 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 111.70 kcal/mol, for 3 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  2118  (JSmol)               -30.0      -50.5       13.9   22.8   Dimethylammonium hexabromo-rhenium (COJYAB)
  2119  (JSmol)               -65.9       11.6       38.6   23.5   Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
  2120  (JSmol)     0.0       -26.3        -.-       15.2    -.-   Rhenium (Re) (ICSD 40355) hcp
  2121  (JSmol)   -39.9       -14.8       79.8       14.5   48.4   Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
  2122  (JSmol)   -63.1       -32.4       60.4       24.2   48.2   Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
  2123  (JSmol)               -32.5       21.1       26.7   73.3   Rhenium(iv) tetrachloride (ReCl4) (ICSD 1301314)
  2124  (JSmol)              -314.5     -288.2       39.3   59.0   Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
  2125  (JSmol)              -392.9     -367.6       44.1   23.8   Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
  2126  (JSmol)               -88.2      -46.6       15.9    9.4   bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)
  2127  (JSmol)              -421.0     -364.7       20.3   28.9   bis(a,a'-Dithio-bis(formamidinium)) dichloride hexachloro-rhenium(iv) trihydrate (DEBJOJ)
  2128  (JSmol)               -19.0     -124.1       16.9   21.8   tetrakis(Terpyridinium) bis(aqua-tetrabromo-oxo-rhenate(v)) hexabromo-rhenate(iv) tetrabromide dihydrate (MIGDUC)
  2129  (JSmol)             -1326.9    -1327.2       15.2   24.4   tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
  2130  (JSmol)              -262.0     -201.1       22.3   24.9   tris(Tetrachlorocatecholato-O,O')-rhenium(vi) anisole solvate (FEGFUS)
  2131  (JSmol)              -115.5      -35.8       19.8   21.4   trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide solvate (NOYRUO)
  2132  (JSmol)               -51.4       63.5       11.0   62.4   Rhenium(iii) triiodide (ReI3) (ICSD 1250140)
  2133  (JSmol)  -296.4      -354.4     -204.5       46.4   30.8   Rhenium(vii) oxide (Re2O7) (ICSD 15217)
  2134  (JSmol)              -746.4     -654.2       26.3   33.3   Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)