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 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

1932 (JSmol)              -172.5     -578.4       23.9   23.7   Pr Complex Sparkle (ICSD 240384)
1933 (JSmol)              -137.1     -626.6       20.0   16.9   Pr Complex Sparkle (ICSD 411291)
1934 (JSmol)             -1431.0    -1565.1       21.6   22.5   Pr Complex Sparkles (BUVWIY01)
1935 (JSmol)              -534.8     -730.9       26.8   21.5   Pr Complex Sparkles (GIWWEO)
1936 (JSmol)               143.0     -261.6       18.7   19.1   Pr Complex Sparkles (KAWBIT)
1937 (JSmol)              -169.1     -383.2       12.7   12.1   Pr Complex Sparkles (PELGOC)
1938 (JSmol)             -1218.8    -1493.0       17.8   15.2   Pr Complex Sparkles (VELRUZ)