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 2 Krypton-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 0.68 kcal/mol, for 1 solids
Average unsigned error in PM6-D3H4 HoF: 0.73 kcal/mol, for 1 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1257  (JSmol)     0.0        -0.7       -0.7        1.2   44.2   Krypton (Kr) (ICSD 9785)
  1258  (JSmol)              -227.8     -235.2       66.9   66.5   Krypton difluoride (KrF2) (ICSD 23534)