Time stamp: Sun Jul 12 17:28:18 2020 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 
  1931  (JSmol)                37.8     -306.6       33.8   35.4   Nd Complex Sparkle (BILSIY)
  1932  (JSmol)             -1366.4    -1533.8       13.8   16.9   Nd Complex Sparkle (BUVWOE01)
  1933  (JSmol)              -256.2     -617.9       29.2   39.8   Nd Complex Sparkle (ICSD 37181)
  1934  (JSmol)                 9.3     -517.9       21.3   17.6   Nd Complex Sparkle (ICSD 411290)
  1935  (JSmol)              -317.7     -655.0       18.8   22.0   Nd Complex Sparkle (NATPAZ01)
  1936  (JSmol)              -203.5     -228.5       26.1   19.9   Nd Complex Sparkle (QAYWOC)
  1937  (JSmol)               514.4        3.8       24.2   27.9   Nd Complex Sparkle (QEBJIQ)
  1938  (JSmol)               479.7       56.9       15.6   19.3   Nd Complex Sparkle (XONYII)