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 Holmium-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

1909 (JSmol)                 7.3     -376.1     27.8   29.5  Ho Complex Sparkle (ICSD 200096)
1910 (JSmol)               211.7     -162.9     12.6   15.7  Ho Complex Sparkle (BAGBAN)
1911 (JSmol)               211.3     -153.7     11.7   13.3  Ho Complex Sparkle (CAQFUV)
1912 (JSmol)              -493.3     -685.0     29.4   32.4  Ho Complex Sparkle (BEYSAZ)
1913 (JSmol)              -274.8    -1083.5     42.9   14.4  Ho Complex Sparkle (ECOJEL)
1914 (JSmol)             -1060.3    -1181.5     36.2   36.3  Ho Complex Sparkle (HOESUL02)
1915 (JSmol)             -1328.1    -1475.5      7.2   15.7  Ho Complex Sparkle (BUVXOF01)
1916 (JSmol)              -239.9     -506.9     17.2   33.0  Ho Complex Sparkle (XEWVIE)
1917 (JSmol)              -831.4    -1229.7     18.6   25.9  Ho Complex Sparkle (ICSD 1421578)