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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.48 kcal/mol, for 10 solids
Average unsigned error in PM6 HoF: 36.81 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1740 (JSmol) 0.0 -30.6 -13.0 70.2 63.6 Cesium (Cs) (ICSD 626969)
1741 (JSmol) -0.0 -12.5 22.4 18.6 Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
1742 (JSmol) -99.7 -98.9 -119.2 26.6 23.3 Cesium deuteroxide (CsOD) (ICSD 60971)
1743 (JSmol) -169.0 -163.9 10.4 38.9 Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
1744 (JSmol) -230.9 -215.4 -254.7 23.1 49.0 Cesium hydrogen carbonate (CsHCO3) (ICSD 300259)
1745 (JSmol) -103.5 -181.2 14.7 29.4 Cesium nitrate (CsNO3) (ICSD 60579)
1746 (JSmol) -1125.0 -1105.2 5.6 9.0 Picrato-valinomycin-cesium (DOWDAU)
1747 (JSmol) -132.3 -115.8 -155.9 15.1 0.6 CsF
1748 (JSmol) -1198.5 -1191.2 22.3 31.4 bis(15-Crown-5)-cesium heptafluoro-2,4-bis(trifluoromethyl)pentenide (CAZWUW)
1749 (JSmol) -345.0 -445.4 10.3 54.1 Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
1750 (JSmol) -546.7 -669.6 39.6 61.2 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)
1751 (JSmol) -259.3 -221.0 21.1 62.1 CsHSO4
1752 (JSmol) -105.9 -86.8 -130.2 30.3 6.0 CsCl
1753 (JSmol) -102.2 -176.4 17.3 45.1 Cesium perchlorate (CsClO4) (ICSD 63364)
1754 (JSmol) -2012.0 -2018.8 40.7 42.0 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1755 (JSmol) -911.6 -898.6 10.1 29.6 Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
1756 (JSmol) -1151.1 -970.8 16.4 48.3 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
1757 (JSmol) -97.0 -118.0 -117.6 10.0 5.3 CsBr
1758 (JSmol) -1803.8 -1953.1 13.2 56.1 Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
1759 (JSmol) -229.9 -466.3 23.6 64.7 18-Crown-6-cesium dicyano-silver(i) (GOKZOV)
1760 (JSmol) -39.7 -29.0 48.3 52.0 Cesium tetramethylindate (CMEIND)
1761 (JSmol) -476.3 -550.4 33.9 62.0 Cesium EDTA-antimonate(iii) monohydrate (BAWGIP)
1762 (JSmol) -450.9 -579.1 35.4 51.5 Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
1763 (JSmol) -82.8 -84.0 -98.4 9.6 15.9 CsI
1764 (JSmol) -69.6 -196.3 2.1 42.8 Cesium iodate (CsIO3) (ICSD 61009)
1765 (JSmol) -72.9 -149.0 14.0 22.0 Cesium iodate cubic (CsIO3) (ICSD 308773)
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)
1768 (JSmol) -82.6 -108.9 -158.7 23.8 18.9 Cesium oxide (Cs2O) (ICSD 27919)
1769 (JSmol) -272.4 -255.7 -351.8 22.0 16.1 Cesium carbonate (Cs2CO3) (ICSD 14156)
1770 (JSmol) -344.8 -297.7 -272.7 22.3 44.7 Cesium sulfate (Cs2SO4) (ICSD 1617377)
1771 (JSmol) -338.5 -459.2 17.7 10.8 Cesium chromate (Cs2CrO4) (ICSD 300021)
1772 (JSmol) -182.1 -247.6 20.6 49.6 Dicesium potassium hexacyano-iron(iii) (JIHPAR)
1773 (JSmol) -474.4 -680.9 33.4 30.7 Cesium phosphate (Cs3PO4) (ICSD 161678)
1774 (JSmol) -781.9 -1054.9 8.2 39.2 Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
1847 (JSmol) -767.8 -1612.6 14.7 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
2042 (JSmol) -715.7 -764.0 38.9 50.3 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2100 (JSmol) -306.8 -313.6 22.4 19.8 fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
2125 (JSmol) -220.0 -237.6 41.1 14.0 Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
2329 (JSmol) -341.5 -643.0 79.3 71.2 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
2335 (JSmol) -869.5 -1567.3 28.3 81.1 (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)