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)