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 8 Gadolinium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1953  (JSmol)             -1317.7    -1514.3       22.7   22.6   Gd Complex Sparkle (BUVVOD01)
  1954  (JSmol)              -854.7    -1077.6       13.3   46.5   Gd Complex Sparkle (CULNIG10)
  1955  (JSmol)              -221.6     -575.5       13.7   21.5   Gd Complex Sparkle (ICSD 109886)
  1956  (JSmol)              -491.8     -875.3       20.0   24.6   Gd Complex Sparkle (JOPJIH01)
  1957  (JSmol)               992.2      582.2       23.5   18.8   Gd Complex Sparkle (OBUJIE)
  1958  (JSmol)               369.3     -139.8       17.5   18.0   Gd Complex Sparkle (PADEGA10)
  1959  (JSmol)               -70.6     -500.9       15.1   13.2   Gd Complex Sparkle (VEDSEC)
  1960  (JSmol)               383.1       44.8       13.8   13.7   Gd Complex Sparkle (YUWZOF)