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 6 Praseodymium-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

1857 (JSmol)              -163.0     -371.0      7.7   11.3  Pr Complex Sparkles (PELGOC)
1858 (JSmol)             -1436.4    -1537.3     18.1   17.5  Pr Complex Sparkles (BUVWIY01)
1859 (JSmol)             -1211.1    -1450.9     14.0   16.7  Pr Complex Sparkles (VELRUZ)
1860 (JSmol)               159.5     -218.7     13.6   18.8  Pr Complex Sparkles (KAWBIT)
1861 (JSmol)                76.4     -711.0     26.2   19.5  Pr Complex Sparkles (GIWWEO)
1862 (JSmol)              -119.1     -577.5     12.7   15.3  Pr Complex Sparkle (ICSD 411291)