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 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

1871 (JSmol)              -287.8     -462.4     15.1   16.5  Sm Complex Sparkle (XAXYAW)
1872 (JSmol)              -350.8     -568.3     19.1   19.0  Sm Complex Sparkle (YEYLAP)
1873 (JSmol)              -180.6     -492.1      8.8   13.4  Sm Complex Sparkle (QIPQOV)
1874 (JSmol)              -664.1     -926.9      7.3   11.7  Sm Complex Sparkle (CORKEZ)
1875 (JSmol)               -55.8     -412.3     24.8   18.9  Sm Complex Sparkle (XAGVOQ)
1876 (JSmol)             -1385.7    -1520.9     21.1   21.5  Sm Complex Sparkle (BUVWUK01)
1877 (JSmol)              -440.2     -721.8     12.7   23.1  Sm Complex Sparkle (KUYBAH)
1878 (JSmol)               -26.9     -440.5     14.2   19.4  Sm Complex Sparkle (ICSD 409528)