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 12 Xenon-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 9.19 kcal/mol, for 2 solids
Average unsigned error in PM6-D3H4 HoF: 41.72 kcal/mol, for 2 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1797  (JSmol)              -170.3      -86.7       58.7   62.0   Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
  1798  (JSmol)     0.0        -1.6       -8.9       11.2    1.6   Xenon (Xe) (ICSD 9786)
  1799  (JSmol)              -197.7      108.3       57.8   95.7   Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
  1800  (JSmol)              -171.3      104.0       31.8   55.7   Xenon dioxide (XeO2) (ICSD 26625)
  1801  (JSmol)              -169.0       11.8       68.3    -.-   Xenon hexafluoride (XeF6) (ICSD 416320)
  1802  (JSmol)   -62.5       -45.7       12.1       20.6    -.-   Xenon tetrafluoride (XeF4) (ICSD 27467)
  1803  (JSmol)              -108.7       13.8       15.3    -.-   Xenon trifluoride (Xe2F6) (ICSD 18128)
  1804  (JSmol)              -152.7       49.7       70.5   98.9   Xenon trioxide (XeO3) (ICSD 26627)
  1805  (JSmol)              -108.7       13.8       15.3    -.-   Xenon(II) xenon(IV) fluoride (XeF2XeF4) (ICSD 18128)
  1806  (JSmol)              -482.0     -288.5       58.4   78.3   Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
  1833  (JSmol)              -317.0     -267.8       68.5   98.1   Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
  1834  (JSmol)              -718.7     -121.4       59.7   88.7   Cesium tris(tetrafluorooxoxenon(VI)) fluoride (Cs(XeOF4)3F) (ICSD 49680)