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)