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 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

1955 (JSmol)             -1358.6    -1373.2       23.4   24.7   Eu Complex Sparkle (BUVXAR11)
1956 (JSmol)               457.5      149.2       14.9   12.4   Eu Complex Sparkle (EGOBEH)
1957 (JSmol)              -423.7     -561.6       15.0   24.1   Eu Complex Sparkle (FUXPOD)
1958 (JSmol)              -282.5     -416.6       17.6   37.3   Eu Complex Sparkle (ICSD 280528)
1959 (JSmol)                13.3     -120.8       28.3   22.1   Eu Complex Sparkle (PIEUAC01)
1960 (JSmol)              -532.3     -562.6       18.4   16.6   Eu Complex Sparkle (QAKWUU)