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 Terbium-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

1969 (JSmol)             -1328.2    -1379.2       21.6   24.5   Tb Complex Sparkle (BUVXEV01)
1970 (JSmol)              -506.0     -655.5       14.4   18.2   Tb Complex Sparkle (FOPPUV)
1971 (JSmol)              -503.0     -641.2       23.2   28.5   Tb Complex Sparkle (ICSD 1408781)
1972 (JSmol)               206.9      -15.6       10.1   23.6   Tb Complex Sparkle (ICSD 1522521)
1973 (JSmol)              -352.2     -535.5       27.8   29.6   Tb Complex Sparkle (KITGAV)
1974 (JSmol)              -394.1     -557.5       15.9   22.8   Tb Complex Sparkle (KUYBEL)
1975 (JSmol)               147.0      -40.5       20.9   17.4   Tb Complex Sparkle (XEXJIT)
1976 (JSmol)             -1059.1    -1082.5       24.4   25.6   Tb Complex Sparkle (ZZZARD01)
1977 (JSmol)                47.5      -47.3       16.1   16.4   Tb Complex Sparkle (VAPTEL01)