Time stamp: Sun Jul 12 17:28:18 2020 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: 20.01 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 38.92 kcal/mol, for 10 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1807  (JSmol)     0.0       -33.2      -17.9       70.0   73.4   Cesium (Cs) (ICSD 626969)
  1808  (JSmol)   -99.7      -109.9     -122.0       38.0   25.8   Cesium deuteroxide (CsOD) (ICSD 60971)
  1809  (JSmol)              -351.7     -454.0       33.5   54.7   Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
  1810  (JSmol)              -545.8     -673.9       39.6   61.3   Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)
  1811  (JSmol)                 2.8      -14.2       23.4   19.0   Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
  1812  (JSmol)  -230.9      -216.6     -261.5       25.5   50.0   Cesium hydrogen carbonate (CsHCO3) (ICSD 300259)
  1813  (JSmol)              -171.5     -171.4       19.3   36.0   Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
  1814  (JSmol)             -1131.5     -935.5       18.8   57.0   Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
  1815  (JSmol)              -104.2     -184.5       26.9   29.8   Cesium nitrate (CsNO3) (ICSD 60579)
  1816  (JSmol)              -111.2     -178.3       35.8   45.8   Cesium perchlorate (CsClO4) (ICSD 63364)
  1817  (JSmol)  -105.9       -86.0     -131.7       39.8    6.0   CsCl
  1818  (JSmol)  -132.3      -115.7     -157.3       12.0    0.6   CsF
  1819  (JSmol)              -264.6     -231.7       34.1   69.9   CsHSO4
  1820  (JSmol)             -2016.9    -2079.4       41.1   49.6   Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
  1821  (JSmol)             -1127.6    -1065.9        5.6   10.4   Picrato-valinomycin-cesium (DOWDAU)
  1822  (JSmol)              -919.0     -896.7       19.6   35.5   Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
  1823  (JSmol)             -1209.8    -1196.3       16.1   32.0   bis(15-Crown-5)-cesium heptafluoro-2,4-bis(trifluoromethyl)pentenide (CAZWUW)
  1824  (JSmol)   -97.0      -116.4     -119.1       10.0    4.8   CsBr
  1825  (JSmol)             -1816.3    -1994.6       27.7   60.5   Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
  1826  (JSmol)              -228.0     -447.8       22.9   65.2   18-Crown-6-cesium dicyano-silver(i) (GOKZOV)
  1827  (JSmol)               -39.5      -16.3       53.5   51.4   Cesium tetramethylindate (CMEIND)
  1828  (JSmol)              -482.5     -561.1       35.6   62.0   Cesium EDTA-antimonate(iii) monohydrate (BAWGIP)
  1829  (JSmol)              -451.9     -583.6       35.5   51.1   Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
  1830  (JSmol)               -83.6     -200.1       29.4   42.8   Cesium iodate (CsIO3) (ICSD 61009)
  1831  (JSmol)               -82.8     -150.5       35.1   22.0   Cesium iodate cubic (CsIO3) (ICSD 308773)
  1832  (JSmol)   -82.8       -83.5     -101.4       15.2    4.5   CsI
  1833  (JSmol)              -317.0     -267.8       68.5   98.1   Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
  1834  (JSmol)              -718.7     -121.4       59.7   88.7   Cesium tris(tetrafluorooxoxenon(VI)) fluoride (Cs(XeOF4)3F) (ICSD 49680)
  1835  (JSmol)  -272.4      -256.1     -354.4       22.1   16.1   Cesium carbonate (Cs2CO3) (ICSD 14156)
  1836  (JSmol)              -338.6     -462.1       19.4   11.1   Cesium chromate (Cs2CrO4) (ICSD 300021)
  1837  (JSmol)   -82.6      -109.3     -159.5       25.5   18.8   Cesium oxide (Cs2O) (ICSD 27919)
  1838  (JSmol)  -344.8      -301.9     -276.9       28.7   44.4   Cesium sulfate (Cs2SO4) (ICSD 1617377)
  1839  (JSmol)              -180.9     -257.4       26.1   49.7   Dicesium potassium hexacyano-iron(iii) (JIHPAR)
  1840  (JSmol)              -475.1     -685.9       32.9   30.9   Cesium phosphate (Cs3PO4) (ICSD 161678)
  1841  (JSmol)              -812.8    -1061.8       41.8   39.3   Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
  1914  (JSmol)              -762.7    -1618.3       14.7   62.5   Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
  2110  (JSmol)              -713.3     -762.4       37.7   50.0   Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
  2168  (JSmol)              -305.8     -321.4       22.4   19.7   fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
  2193  (JSmol)             88191.5     3146.6       99.9    -.-   Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
  2397  (JSmol)              -341.9     -667.5       79.5   74.7   Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
  2403  (JSmol)              -882.2    -1529.4       30.0   81.0   (mu-2-Dibismuthide)-diammine-bis(18-crown-6)-di-cesium ammonia solvate (SAJROL)