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 8 Thulium-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)              -112.4     -346.6       13.7   17.4   Tm Complex Sparkle (COZHII)
2003 (JSmol)              -207.9     -434.5       10.4   15.5   Tm Complex Sparkle (ICSD 39918)
2004 (JSmol)                27.6     -337.8        5.2   19.8   Tm Complex Sparkle (ICSD 69336)
2005 (JSmol)              -294.6     -559.3       28.8   31.6   Tm Complex Sparkle (KITHAW)
2006 (JSmol)               -48.6     -316.2       21.6   18.7   Tm Complex Sparkle (TUPYUY)
2007 (JSmol)             -1000.7    -1105.0       27.9   35.9   Tm Complex Sparkle (ZZZARJ01)
2008 (JSmol)               363.1       12.7       23.9   29.0   Tm Complex Sparkle (TUTXOV)
2009 (JSmol)              -365.7    -1019.3       22.1   24.4   Tm Complex Sparkle (NIHZUZ)