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 8 Thulium-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

1926 (JSmol)                25.8     -326.1      5.7   20.1  Tm Complex Sparkle (ICSD 69336)
1927 (JSmol)              -107.5     -307.6     10.6   17.2  Tm Complex Sparkle (COZHII)
1928 (JSmol)               -44.6     -312.7     16.7   18.3  Tm Complex Sparkle (TUPYUY)
1929 (JSmol)              -175.2     -361.7      7.1   15.7  Tm Complex Sparkle (ICSD 39918)
1930 (JSmol)             -1004.0    -1081.1     24.9   25.6  Tm Complex Sparkle (ZZZARJ01)
1931 (JSmol)              -293.6     -552.9     23.4   33.1  Tm Complex Sparkle (KITHAW)
1932 (JSmol)               366.4       14.0     20.8   27.0  Tm Complex Sparkle (TUTXOV)
1933 (JSmol)              -351.0     -934.7     17.9   23.5  Tm Complex Sparkle (NIHZUZ)