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 41 Cesium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.09 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 38.79 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1814 (JSmol) 0.0 -32.8 -16.7 68.1 73.5 Cesium (Cs) (ICSD 626969)
1815 (JSmol) -99.7 -110.0 -122.0 38.2 25.9 Cesium deuteroxide (CsOD) (ICSD 60971)
1816 (JSmol) -351.6 -453.7 33.4 54.7 Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
1817 (JSmol) -546.9 -673.9 39.6 61.4 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)
1818 (JSmol) 2.3 -14.2 23.4 19.0 Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
1819 (JSmol) -230.9 -216.4 -261.5 25.5 50.0 Cesium hydrogen carbonate (CsHCO3) (ICSD 300259)
1820 (JSmol) -172.2 -171.4 19.3 36.0 Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
1821 (JSmol) -1142.9 -935.6 18.7 55.5 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
1822 (JSmol) -103.7 -184.5 26.8 29.8 Cesium nitrate (CsNO3) (ICSD 60579)
1823 (JSmol) -114.9 -178.3 34.3 45.8 Cesium perchlorate (CsClO4) (ICSD 63364)
1824 (JSmol) -105.9 -85.2 -131.7 38.3 6.0 CsCl
1825 (JSmol) -132.3 -115.6 -157.3 12.2 0.5 CsF
1826 (JSmol) -264.5 -231.7 34.2 69.9 CsHSO4
1827 (JSmol) -2019.3 -2079.4 41.1 49.6 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1828 (JSmol) -1126.1 -1065.7 5.6 10.3 Picrato-valinomycin-cesium (DOWDAU)
1829 (JSmol) -921.5 -896.8 19.7 35.6 Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
1830 (JSmol) -1211.4 -1196.5 16.1 32.3 bis(15-Crown-5)-cesium heptafluoro-2,4-bis(trifluoromethyl)pentenide (CAZWUW)
1831 (JSmol) -97.0 -117.0 -119.1 10.0 4.8 CsBr
1832 (JSmol) -1818.9 -1994.6 27.8 60.5 Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
1833 (JSmol) -230.5 -449.2 23.1 65.3 18-Crown-6-cesium dicyano-silver(i) (GOKZOV)
1834 (JSmol) -39.6 -16.3 53.5 51.3 Cesium tetramethylindate (CMEIND)
1835 (JSmol) -483.2 -561.4 35.6 61.8 Cesium EDTA-antimonate(iii) monohydrate (BAWGIP)
1836 (JSmol) -453.8 -583.6 35.8 51.1 Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
1837 (JSmol) -82.9 -200.1 29.7 42.8 Cesium iodate (CsIO3) (ICSD 61009)
1838 (JSmol) -82.2 -150.5 35.2 22.0 Cesium iodate cubic (CsIO3) (ICSD 308773)
1839 (JSmol) -82.8 -82.7 -101.4 15.3 4.5 CsI
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)
1842 (JSmol) -272.4 -256.2 -354.4 22.1 16.1 Cesium carbonate (Cs2CO3) (ICSD 14156)
1843 (JSmol) -338.5 -462.1 19.3 11.1 Cesium chromate (Cs2CrO4) (ICSD 300021)
1844 (JSmol) -82.6 -108.7 -159.5 25.5 18.8 Cesium oxide (Cs2O) (ICSD 27919)
1845 (JSmol) -344.8 -301.3 -276.9 28.5 44.4 Cesium sulfate (Cs2SO4) (ICSD 1617377)
1846 (JSmol) -181.5 -257.4 26.1 49.7 Dicesium potassium hexacyano-iron(iii) (JIHPAR)
1847 (JSmol) -475.1 -685.9 32.9 30.8 Cesium phosphate (Cs3PO4) (ICSD 161678)
1848 (JSmol) -812.9 -1061.8 41.8 39.3 Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
1922 (JSmol) -763.7 -1618.3 18.2 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
2118 (JSmol) -716.2 -762.7 37.6 48.3 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2176 (JSmol) -306.5 -321.4 22.4 19.5 fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
2201 (JSmol) 3215.0 3140.9 99.9 -.- Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
2405 (JSmol) -341.9 -667.5 79.6 74.7 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
2411 (JSmol) -880.7 -1529.4 30.1 81.3 (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)