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 8 Erbium-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

1994 (JSmol)               559.9      119.9       12.0    7.5   Er Complex Sparkle (BOWXOA)
1995 (JSmol)              -801.5     -922.7       12.7   12.2   Er Complex Sparkle (DIYNII)
1996 (JSmol)               -30.0     -345.5       12.3   11.4   Er Complex Sparkle (HAGSAJ)
1997 (JSmol)               128.2     -299.3       19.5   25.8   Er Complex Sparkle (ICSD 200097)
1998 (JSmol)                17.6     -279.3       37.7   18.0   Er Complex Sparkle (ICSD 34473)
1999 (JSmol)              -569.8     -956.6       38.4   26.7   Er Complex Sparkle (ICSD 413883)
2000 (JSmol)              -210.7     -519.8       24.6   24.6   Er Complex Sparkle (LEYJII)
2001 (JSmol)               625.0      117.9       27.1   26.4   Er Complex Sparkle (XOXXAJ)