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 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

1985 (JSmol)               204.3     -190.4       17.7   14.5   Ho Complex Sparkle (BAGBAN)
1986 (JSmol)              -496.5     -711.1       32.3   32.1   Ho Complex Sparkle (BEYSAZ)
1987 (JSmol)             -1329.5    -1503.7       18.5   16.1   Ho Complex Sparkle (BUVXOF01)
1988 (JSmol)               208.0     -192.4       13.0   14.8   Ho Complex Sparkle (CAQFUV)
1989 (JSmol)              -782.8    -1128.6       11.9   15.4   Ho Complex Sparkle (ECOJEL)
1990 (JSmol)             -1057.4    -1206.1       36.7   37.9   Ho Complex Sparkle (HOESUL02)
1991 (JSmol)                 8.8     -397.2       26.7   29.8   Ho Complex Sparkle (ICSD 200096)
1992 (JSmol)              -256.2     -529.0       41.6   34.6   Ho Complex Sparkle (XEWVIE)
1993 (JSmol)              -830.6    -1269.4       20.7   26.2   Ho Complex Sparkle (ICSD 1421578)