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 8 Gadolinium-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

1961 (JSmol)             -1312.9    -1512.3       22.7   22.5   Gd Complex Sparkle (BUVVOD01)
1962 (JSmol)              -855.0    -1083.3       14.4   44.9   Gd Complex Sparkle (CULNIG10)
1963 (JSmol)              -220.3     -576.6       13.7   26.4   Gd Complex Sparkle (ICSD 109886)
1964 (JSmol)              -490.1     -876.0       20.0   26.2   Gd Complex Sparkle (JOPJIH01)
1965 (JSmol)               992.1      581.4       23.5   19.1   Gd Complex Sparkle (OBUJIE)
1966 (JSmol)               369.9     -139.8       17.5   18.0   Gd Complex Sparkle (PADEGA10)
1967 (JSmol)               -73.3     -500.0       13.9   13.9   Gd Complex Sparkle (VEDSEC)
1968 (JSmol)               381.0       44.8       13.8   13.2   Gd Complex Sparkle (YUWZOF)