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 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

2010 (JSmol)             -1220.9    -1443.2       29.0   26.6   Yb Complex Sparkle (BUVYEW01)
2011 (JSmol)               237.3     -103.8       21.9   18.0   Yb Complex Sparkle (MIPTUA)
2012 (JSmol)               371.5      -65.5       16.6   13.9   Yb Complex Sparkle (QAXYAP)
2013 (JSmol)               222.2     -148.8       21.8   19.4   Yb Complex Sparkle (RENXIR)
2014 (JSmol)               348.7       75.0       20.7   27.3   Yb Complex Sparkle (YIZHUK)
2015 (JSmol)               349.0       75.0       20.8   27.3   Yb ComplexSparkle (YIZHUK)
2016 (JSmol)             -1725.3    -2155.9       20.9   24.0   Yb Complex Sparkle (QAKXIJ)