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 Erbium-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 
  1986  (JSmol)               560.0      119.9       12.1    7.5   Er Complex Sparkle (BOWXOA)
  1987  (JSmol)              -803.1     -921.5       13.2   11.4   Er Complex Sparkle (DIYNII)
  1988  (JSmol)               -30.2     -345.6       12.4   11.2   Er Complex Sparkle (HAGSAJ)
  1989  (JSmol)               128.2     -299.3       19.2   25.8   Er Complex Sparkle (ICSD 200097)
  1990  (JSmol)                17.7     -279.3       37.4   18.1   Er Complex Sparkle (ICSD 34473)
  1991  (JSmol)              -570.0     -957.3       37.9   27.3   Er Complex Sparkle (ICSD 413883)
  1992  (JSmol)              -212.1     -520.4       24.7   24.6   Er Complex Sparkle (LEYJII)
  1993  (JSmol)               625.2      118.9       27.2   26.6   Er Complex Sparkle (XOXXAJ)