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 Erbium-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

1918 (JSmol)               632.5      106.3     18.6   27.1  Er Complex Sparkle (XOXXAJ)
1919 (JSmol)                18.2     -271.2     35.7   16.8  Er Complex Sparkle (ICSD 34473)
1920 (JSmol)               131.5     -282.9     18.8   24.6  Er Complex Sparkle (ICSD 200097)
1921 (JSmol)               -23.7     -305.9      8.1   13.1  Er Complex Sparkle (HAGSAJ)
1922 (JSmol)              -198.7     -497.0     16.0   24.0  Er Complex Sparkle (LEYJII)
1923 (JSmol)              -779.2     -845.2      7.4   10.6  Er Complex Sparkle (DIYNII)
1924 (JSmol)              -567.2     -930.4     36.0   25.3  Er Complex Sparkle (ICSD 413883)
1925 (JSmol)               568.3      213.1      3.6    8.0  Er Complex Sparkle (BOWXOA)