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 12 Xenon-containing Solids predicted using PM7 with X-Ray

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

Average unsigned error in PM7 HoF: 8.76 kcal/mol, for 2 solids
Average unsigned error in PM6 HoF: 44.33 kcal/mol, for 2 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
  1730   (JSmol)     0.0        -2.2       -7.8       10.9    1.6  Xenon (Xe) (ICSD 9786)
  1731   (JSmol)              -151.6     -121.6       74.5   67.9  Xenon trioxide (XeO3) (ICSD 26627)
  1732   (JSmol)              -171.6      105.3       28.8   55.8  Xenon dioxide (XeO2) (ICSD 26625)
  1733   (JSmol)              -198.1      109.4       57.6   95.7  Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
  1734   (JSmol)              -110.2       15.6        8.7   99.9  Xenon trifluoride (Xe2F6) (ICSD 18128)
  1735   (JSmol)              -110.2       15.6        8.7   99.9  Xenon(II) xenon(IV) fluoride (XeF2XeF4) (ICSD 18128)
  1736   (JSmol)   -62.5       -47.2       18.4        9.0   99.9  Xenon tetrafluoride (XeF4) (ICSD 27467)
  1737   (JSmol)              -167.3       13.2       72.9   99.9  Xenon hexafluoride (XeF6) (ICSD 416320)
  1738   (JSmol)              -171.9      -82.4       58.7   61.9  Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
  1739   (JSmol)              -459.9     -283.6       31.8   76.8  Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
  1766   (JSmol)              -315.0     -265.1       69.1   98.1  Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
  1767   (JSmol)              -717.1     -114.5       63.4   88.9  Cesium tris(tetrafluorooxoxenon(VI)) fluoride (Cs(XeOF4)3F) (ICSD 49680)