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 Samarium-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)             -1379.9    -1547.5       23.6   22.0   Sm Complex Sparkle (BUVWUK01)
  1940  (JSmol)              -681.7     -970.7       12.1   12.4   Sm Complex Sparkle (CORKEZ)
  1941  (JSmol)               -36.6     -475.2       17.3   22.0   Sm Complex Sparkle (ICSD 409528)
  1942  (JSmol)              -443.6     -720.0       17.4   25.1   Sm Complex Sparkle (KUYBAH)
  1943  (JSmol)              -186.2     -576.9       12.5   14.8   Sm Complex Sparkle (QIPQOV)
  1944  (JSmol)               -60.0     -387.7       23.3   22.7   Sm Complex Sparkle (XAGVOQ)
  1945  (JSmol)              -300.6     -418.2       21.5   18.1   Sm Complex Sparkle (XAXYAW)
  1946  (JSmol)              -361.5     -513.2       26.0   21.7   Sm Complex Sparkle (YEYLAP)