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 7 Dysprosium-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

1978 (JSmol)             -1278.4    -1404.8       25.6   28.0   Dy Complex Sparkle (BUVXIZ01)
1979 (JSmol)              -156.3     -407.2       27.7   33.8   Dy Complex Sparkle (CECLIF10)
1980 (JSmol)              -998.7    -1119.9       16.3   24.8   Dy Complex Sparkle (FOPNAZ)
1981 (JSmol)              -344.4     -600.0       16.6   25.4   Dy Complex Sparkle (FUXRAR)
1982 (JSmol)                62.9     -291.8       20.4   11.5   Dy Complex Sparkle (ICSD 200095)
1983 (JSmol)              -264.2     -540.7       23.1   24.1   Dy Complex Sparkle (QQQEMM01)
1984 (JSmol)              -781.6    -1145.8       16.5   23.0   Dy Complex Sparkle (ICSD 1904895)