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)