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 9 Holmium-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 
  1977  (JSmol)               203.8     -189.6       17.7   14.5   Ho Complex Sparkle (BAGBAN)
  1978  (JSmol)              -498.4     -712.8       32.1   32.2   Ho Complex Sparkle (BEYSAZ)
  1979  (JSmol)             -1334.7    -1505.5       18.5   16.6   Ho Complex Sparkle (BUVXOF01)
  1980  (JSmol)               210.8     -192.0       11.7   14.0   Ho Complex Sparkle (CAQFUV)
  1981  (JSmol)              -783.4    -1128.9       12.2   15.4   Ho Complex Sparkle (ECOJEL)
  1982  (JSmol)             -1060.3    -1209.7       36.7   36.8   Ho Complex Sparkle (HOESUL02)
  1983  (JSmol)                 8.6     -397.2       27.6   29.8   Ho Complex Sparkle (ICSD 200096)
  1984  (JSmol)              -258.6     -529.5       41.6   33.5   Ho Complex Sparkle (XEWVIE)
  1985  (JSmol)              -837.1    -1271.4       20.7   26.1   Ho Complex Sparkle (ICSD 1421578)