Time stamp: Thu Mar 11 08:55:57 2021
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
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 9.13 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
1804 (JSmol) -170.4 -86.7 59.0 62.0 Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
1805 (JSmol) 0.0 -1.6 -8.9 11.2 1.6 Xenon (Xe) (ICSD 9786)
1806 (JSmol) -198.5 108.3 57.9 95.7 Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
1807 (JSmol) -171.7 104.0 31.8 55.7 Xenon dioxide (XeO2) (ICSD 26625)
1808 (JSmol) -169.1 11.7 68.4 -.- Xenon hexafluoride (XeF6) (ICSD 416320)
1809 (JSmol) -62.5 -45.8 12.1 20.6 -.- Xenon tetrafluoride (XeF4) (ICSD 27467)
1810 (JSmol) -108.7 7.6 15.4 -.- Xenon trifluoride (Xe2F6) (ICSD 18128)
1811 (JSmol) -152.8 48.1 70.5 -.- Xenon trioxide (XeO3) (ICSD 26627)
1812 (JSmol) -108.7 7.6 15.4 -.- Xenon(II) xenon(IV) fluoride (XeF2XeF4) (ICSD 18128)
1813 (JSmol) -482.4 -291.2 58.5 83.1 Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
1840 (JSmol) -317.1 -267.9 68.5 98.1 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
1841 (JSmol) -718.5 -121.7 59.8 88.7 Cesium tris(tetrafluorooxoxenon(VI)) fluoride (Cs(XeOF4)3F) (ICSD 49680)