Time stamp: Sun Jul 12 17:28:18 2020 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 
  1970  (JSmol)             -1283.2    -1406.7       25.7   28.4   Dy Complex Sparkle (BUVXIZ01)
  1971  (JSmol)              -154.3     -408.7       28.0   33.4   Dy Complex Sparkle (CECLIF10)
  1972  (JSmol)             -1000.9    -1120.4       16.3   22.8   Dy Complex Sparkle (FOPNAZ)
  1973  (JSmol)              -345.6     -600.1       16.7   25.3   Dy Complex Sparkle (FUXRAR)
  1974  (JSmol)                62.9     -291.8       20.2   11.5   Dy Complex Sparkle (ICSD 200095)
  1975  (JSmol)              -261.3     -540.5       23.1   24.2   Dy Complex Sparkle (QQQEMM01)
  1976  (JSmol)              -787.7    -1148.0       16.5   22.7   Dy Complex Sparkle (ICSD 1904895)