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 7 Dysprosium-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

1902 (JSmol)                68.3     -277.5     19.7    8.8  Dy Complex Sparkle (ICSD 200095)
1903 (JSmol)              -261.8     -540.3     21.5   23.4  Dy Complex Sparkle (QQQEMM01)
1904 (JSmol)             -1285.2    -1380.0     23.4   24.5  Dy Complex Sparkle (BUVXIZ01)
1905 (JSmol)              -153.9     -400.5     28.0   31.4  Dy Complex Sparkle (CECLIF10)
1906 (JSmol)              -343.0     -596.9     11.5   25.4  Dy Complex Sparkle (FUXRAR)
1907 (JSmol)              -993.4    -1115.5     12.1   21.2  Dy Complex Sparkle (FOPNAZ)
1908 (JSmol)              -781.8    -1108.3     15.7   20.7  Dy Complex Sparkle (ICSD 1904895)