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 7 Ytterbium-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 
  2002  (JSmol)             -1226.1    -1444.3       29.1   26.4   Yb Complex Sparkle (BUVYEW01)
  2003  (JSmol)               236.4     -103.8       21.9   18.2   Yb Complex Sparkle (MIPTUA)
  2004  (JSmol)               376.0      -65.5       16.6   13.9   Yb Complex Sparkle (QAXYAP)
  2005  (JSmol)               222.6     -148.6       21.9   19.0   Yb Complex Sparkle (RENXIR)
  2006  (JSmol)               349.1       76.8       20.9   25.7   Yb Complex Sparkle (YIZHUK)
  2007  (JSmol)               349.5       76.8       20.9   25.7   Yb ComplexSparkle (YIZHUK)
  2008  (JSmol)             -1724.0    -2153.6       21.0   23.5   Yb Complex Sparkle (QAKXIJ)