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 5 Cerium-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

1927 (JSmol)              -595.3     -833.9       13.4   18.6   Ce Complex Sparkle (GINNUM)
1928 (JSmol)              -164.4     -385.6       15.6   18.8   Ce Complex Sparkle (PEKWEH)
1929 (JSmol)              -215.0     -150.6       25.3   23.3   Ce Complex Sparkle (SOZLUO)
1930 (JSmol)                88.7     -318.5       16.8   18.0   Ce Complex Sparkle (TIJCIY)
1931 (JSmol)               395.1       37.1       15.0   18.7   Ce Complex Sparkle (XONYAA)