Time stamp: Sun Jul 12 17:28:18 2020 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

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     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1994  (JSmol)              -111.8     -346.2       13.7   17.2   Tm Complex Sparkle (COZHII)
  1995  (JSmol)              -210.8     -432.3       10.5   16.5   Tm Complex Sparkle (ICSD 39918)
  1996  (JSmol)                27.7     -337.8        5.3   19.8   Tm Complex Sparkle (ICSD 69336)
  1997  (JSmol)              -297.1     -559.3       28.9   31.8   Tm Complex Sparkle (KITHAW)
  1998  (JSmol)               -47.1     -314.3       21.6   18.8   Tm Complex Sparkle (TUPYUY)
  1999  (JSmol)             -1003.9    -1107.9       28.4   36.1   Tm Complex Sparkle (ZZZARJ01)
  2000  (JSmol)               363.1       12.8       23.9   29.0   Tm Complex Sparkle (TUTXOV)
  2001  (JSmol)              -369.8    -1016.7       22.2   23.6   Tm Complex Sparkle (NIHZUZ)