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 5 Cerium-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

1852 (JSmol)              -196.1     -262.1     26.8   22.8  Ce Complex Sparkle (SOZLUO)
1853 (JSmol)              -157.3     -367.8      7.6   14.9  Ce Complex Sparkle (PEKWEH)
1854 (JSmol)                96.5     -270.5     12.6   17.5  Ce Complex Sparkle (TIJCIY)
1855 (JSmol)              -590.5     -829.3      8.1   17.9  Ce Complex Sparkle (GINNUM)
1856 (JSmol)               413.2      119.1     17.2   16.7  Ce Complex Sparkle (XONYAA)