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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6

1885 (JSmol)               401.9       92.0     27.7   13.7  Gd Complex Sparkle (YUWZOF)
1886 (JSmol)              -212.9     -528.8     11.7   22.6  Gd Complex Sparkle (ICSD 109886)
1887 (JSmol)               373.7      -98.4     12.0   16.6  Gd Complex Sparkle (PADEGA10)
1888 (JSmol)              -389.4     -853.2     95.2   25.0  Gd Complex Sparkle (JOPJIH01)
1889 (JSmol)              -849.5    -1058.2     16.5   45.5  Gd Complex Sparkle (CULNIG10)
1890 (JSmol)             -1323.5    -1485.2     22.2   21.5  Gd Complex Sparkle (BUVVOD01)
1891 (JSmol)               -62.9     -489.5      9.3   12.8  Gd Complex Sparkle (VEDSEC)
1892 (JSmol)              1024.4      709.6     14.0   15.8  Gd Complex Sparkle (OBUJIE)