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 Praseodymium-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 
  1924  (JSmol)              -180.9     -567.9       23.9   18.9   Pr Complex Sparkle (ICSD 240384)
  1925  (JSmol)              -137.1     -617.1       19.9   16.1   Pr Complex Sparkle (ICSD 411291)
  1926  (JSmol)             -1436.1    -1566.2       21.6   22.3   Pr Complex Sparkles (BUVWIY01)
  1927  (JSmol)                82.8     -730.9       26.0   21.2   Pr Complex Sparkles (GIWWEO)
  1928  (JSmol)               143.0     -262.1       18.7   19.2   Pr Complex Sparkles (KAWBIT)
  1929  (JSmol)              -169.3     -383.2       12.7   12.1   Pr Complex Sparkles (PELGOC)
  1930  (JSmol)             -1219.5    -1492.8       17.8   15.2   Pr Complex Sparkles (VELRUZ)