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 Neodymium-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

1863 (JSmol)               522.8      -17.4     21.9   26.9  Nd Complex Sparkle (QEBJIQ)
1864 (JSmol)              -188.8     -266.0     17.6   20.8  Nd Complex Sparkle (QAYWOC)
1865 (JSmol)              -244.1     -566.1     27.5   34.2  Nd Complex Sparkle (ICSD 37181)
1866 (JSmol)             -1370.7    -1507.9     10.2   12.7  Nd Complex Sparkle (BUVWOE01)
1867 (JSmol)              -313.8     -639.8     15.5   21.8  Nd Complex Sparkle (NATPAZ01)
1868 (JSmol)                83.1     -271.8     23.1   31.8  Nd Complex Sparkle (BILSIY)
1869 (JSmol)                25.6     -476.9     13.3   15.9  Nd Complex Sparkle (ICSD 411290)
1870 (JSmol)               490.1      135.8     13.9   17.3  Nd Complex Sparkle (XONYII)