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 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 
  1919  (JSmol)              -595.4     -834.1       13.4   18.2   Ce Complex Sparkle (GINNUM)
  1920  (JSmol)              -164.0     -385.4       15.6   18.6   Ce Complex Sparkle (PEKWEH)
  1921  (JSmol)              -214.3     -150.0       25.3   21.5   Ce Complex Sparkle (SOZLUO)
  1922  (JSmol)                88.5     -318.6       16.8   18.0   Ce Complex Sparkle (TIJCIY)
  1923  (JSmol)               396.0       38.9       15.1   18.3   Ce Complex Sparkle (XONYAA)