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 6 Europium-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 
  1947  (JSmol)             -1363.4    -1374.8       23.5   25.0   Eu Complex Sparkle (BUVXAR11)
  1948  (JSmol)               459.1      149.5       14.9   12.5   Eu Complex Sparkle (EGOBEH)
  1949  (JSmol)              -424.9     -559.8       15.1   23.2   Eu Complex Sparkle (FUXPOD)
  1950  (JSmol)              -284.6     -421.6       17.7   37.3   Eu Complex Sparkle (ICSD 280528)
  1951  (JSmol)                13.7     -120.7       28.3   22.1   Eu Complex Sparkle (PIEUAC01)
  1952  (JSmol)              -530.3     -561.8       18.5   16.6   Eu Complex Sparkle (QAKWUU)