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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 0.92 kcal/mol, for 1 solids
Average unsigned error in PM6 HoF: 0.01 kcal/mol, for 1 solids 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6
  1191   (JSmol)     0.0        -0.9        0.0        1.2   44.7  Krypton (Kr) (ICSD 9785)
  1192   (JSmol)              -226.7     -232.9       61.7   65.4  Krypton difluoride (KrF2) (ICSD 23534)