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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6

1893 (JSmol)               212.1       18.3      9.8   11.3  Tb Complex Sparkle (ICSD 1522521)
1894 (JSmol)               152.0       -8.4     15.8   17.8  Tb Complex Sparkle (XEXJIT)
1895 (JSmol)              -496.5     -607.3     20.2   29.3  Tb Complex Sparkle (ICSD 1408781)
1896 (JSmol)             -1064.5    -1056.5     21.2   22.5  Tb Complex Sparkle (ZZZARD01)
1897 (JSmol)             -1339.8    -1350.4     22.6   21.8  Tb Complex Sparkle (BUVXEV01)
1898 (JSmol)              -390.4     -552.6      7.9   22.4  Tb Complex Sparkle (KUYBEL)
1899 (JSmol)              -348.8     -525.7     18.8   27.8  Tb Complex Sparkle (KITGAV)
1900 (JSmol)              -499.8     -648.8      8.8   17.5  Tb Complex Sparkle (FOPPUV)
1901 (JSmol)                58.1        8.3     14.1   15.6  Tb Complex Sparkle (VAPTEL01)