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 6 Ytterbium-containing Solids predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6

1934 (JSmol)               353.3        2.7     25.2   19.1  Yb Complex Sparkle (YIZHUK)
1935 (JSmol)               241.6      -70.8     16.4   18.8  Yb Complex Sparkle (MIPTUA)
1936 (JSmol)               241.3      -96.4     19.0   18.8  Yb Complex Sparkle (RENXIR)
1937 (JSmol)               374.3      -27.3     13.3   13.9  Yb Complex Sparkle (QAXYAP)
1938 (JSmol)             -1214.0    -1407.7     21.3   19.7  Yb Complex Sparkle (BUVYEW01)
1939 (JSmol)             -1630.6    -2165.4     21.2   20.5  Yb Complex Sparkle (QAKXIJ)