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 Samarium-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

1947 (JSmol)             -1375.1    -1546.2       23.6   22.3   Sm Complex Sparkle (BUVWUK01)
1948 (JSmol)              -680.2     -971.4       12.1   13.9   Sm Complex Sparkle (CORKEZ)
1949 (JSmol)               -35.1     -474.4       17.4   22.0   Sm Complex Sparkle (ICSD 409528)
1950 (JSmol)              -442.4     -721.3       17.4   24.9   Sm Complex Sparkle (KUYBAH)
1951 (JSmol)              -184.7     -576.9       12.5   14.9   Sm Complex Sparkle (QIPQOV)
1952 (JSmol)               -59.9     -388.7       23.6   23.5   Sm Complex Sparkle (XAGVOQ)
1953 (JSmol)              -301.3     -418.2       21.5   18.4   Sm Complex Sparkle (XAXYAW)
1954 (JSmol)              -361.7     -514.0       26.0   20.4   Sm Complex Sparkle (YEYLAP)