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 9 Terbium-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 
  1961  (JSmol)             -1333.0    -1380.4       21.6   24.6   Tb Complex Sparkle (BUVXEV01)
  1962  (JSmol)              -505.8     -656.1       14.5   17.9   Tb Complex Sparkle (FOPPUV)
  1963  (JSmol)              -506.9     -647.0       23.2   29.1   Tb Complex Sparkle (ICSD 1408781)
  1964  (JSmol)               206.0      -16.5       10.0   25.5   Tb Complex Sparkle (ICSD 1522521)
  1965  (JSmol)              -354.9     -534.4       27.8   28.8   Tb Complex Sparkle (KITGAV)
  1966  (JSmol)              -395.3     -557.4       16.1   22.4   Tb Complex Sparkle (KUYBEL)
  1967  (JSmol)               145.6      -40.5       21.0   17.9   Tb Complex Sparkle (XEXJIT)
  1968  (JSmol)             -1061.3    -1085.7       24.4   23.3   Tb Complex Sparkle (ZZZARD01)
  1969  (JSmol)                50.1      -47.1       16.1   16.4   Tb Complex Sparkle (VAPTEL01)