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 Neodymium-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

1939 (JSmol)                40.4     -307.1       33.7   36.3   Nd Complex Sparkle (BILSIY)
1940 (JSmol)             -1361.5    -1532.6       13.8   16.8   Nd Complex Sparkle (BUVWOE01)
1941 (JSmol)              -256.8     -617.2       29.2   40.3   Nd Complex Sparkle (ICSD 37181)
1942 (JSmol)                 9.4     -527.0       21.3   20.8   Nd Complex Sparkle (ICSD 411290)
1943 (JSmol)              -317.1     -654.1       18.7   22.2   Nd Complex Sparkle (NATPAZ01)
1944 (JSmol)              -204.5     -226.6       25.9   19.9   Nd Complex Sparkle (QAYWOC)
1945 (JSmol)               511.1        3.5       24.3   27.9   Nd Complex Sparkle (QEBJIQ)
1946 (JSmol)               479.2       55.1       15.6   19.9   Nd Complex Sparkle (XONYII)