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 Iron-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 19.34 kcal/mol, for 18 solids
Average unsigned error in PM6-D3H4 HoF: 112.64 kcal/mol, for 17 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   914  (JSmol)                36.2       22.8       16.6   23.7   Ferrocene (FEROCE16)
   915  (JSmol)                36.7       30.8       12.3    6.9   Ferrocene (FEROCE24)
   916  (JSmol)               -34.8      113.1       14.1   25.7   Hydrogen hexacyanoferrate (H4Fe(CN)6)
   917  (JSmol)     0.0        19.6        -.-       61.0    -.-   Iron (Fe) (ICSD 631733) bcc
   918  (JSmol)   -65.0      -102.6     -264.9       29.4   34.4   Iron(ii) oxide (FeO)
   919  (JSmol)              -175.4     -219.8       26.8   52.5   Iron(iii) oxide hydroxide (FeO(OH))
   920  (JSmol)  -177.0      -165.6     -214.9       39.1   45.0   Siderite (FeCO3)
   921  (JSmol)                42.1       11.5       11.6   50.2   bis(Fulvalene-iron) (FULVFE)
   922  (JSmol)  -170.0      -132.6     -425.5       45.9   70.9   Iron(ii) difluoride (FeF2) (ICSD 65702)
   923  (JSmol)              -214.7     -545.9       56.4   68.5   Iron(iii) trifluoride (FeF3)
   924  (JSmol)              -469.8     -431.2       18.5   22.3   tris(Guanidinium) hexafluoro-iron(iii) (FULHOJ)
   925  (JSmol)              -686.3     -686.9       11.4   31.5   Sodium iron(III) EDTA trihydrate (JEPKEU)
   926  (JSmol)  -276.1      -300.4     -261.1       33.5   34.4   Iron silicate (FeSiO3) (ICSD 17055)
   927  (JSmol)              -566.2     -514.4       19.5   45.1   Nontronite (Fe(iii)Si2O5(OH))
   928  (JSmol)              -351.0     -520.3       59.9   64.9   Fe(iii)PO4
   929  (JSmol)  -221.9      -218.8     -254.2       21.4   42.7   Iron(ii) sulfate (FeSO4) (ICSD 23507)
   930  (JSmol)              -734.7     -667.8       35.5   32.6   Iron(ii) sulfate heptahydrate (FeSO4 7(H2O)) (ICSD 1120081)
   931  (JSmol)               -38.2      -64.3       33.9   32.4   Ferricinium tetrachloro-iron(iii) (FERRIC)
   932  (JSmol)   -81.7       -63.0     -513.9       32.0   72.5   Iron(ii) dichloride (FeCl2) (ICSD 44397)
   933  (JSmol)             53423.3     -338.2       79.3   49.3   Iron(ii) dichloride tetrahydrate (FeCl2 4(H2O))
   934  (JSmol)               -99.5      -47.8       26.1   27.9   catena(Dichloro-bis(mu-2-pyrazine)-iron(ii)) (ZIFRUB)
   935  (JSmol)   -95.5       -95.2     -130.1       33.8   57.0   Iron(iii) trichloride (FeCl3)
   936  (JSmol)              -157.7      -98.7       39.3   37.9   Tetramethylammonium tetrachloro-iron(iii) (DIRKEU01)
   937  (JSmol)              -303.6     -221.9       45.0   46.3   beta-Alaninium tetrachloro-iron(iii) (BALACF)
   938  (JSmol)   -59.7       -88.2     -255.0       19.1   38.1   Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
   939  (JSmol)  -297.9      -286.1     -293.5       21.3   34.5   Iron titanate (FeTiO3) (ICSD 153492)
   940  (JSmol)  -345.6      -367.5     -260.6       36.5   67.4   Iron dichromate (FeCr2O4) (ICSD 171121)
   941  (JSmol)  -353.7      -365.7     -383.6       14.5   11.2   Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
   942  (JSmol)  -617.4      -648.8     -630.8        7.0   18.4   Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
   943  (JSmol)              -635.0     -538.6       22.5   25.1   Aqua-chloro-(15-crown-5)-iron(ii) oxonium tetrachloro-iron(ii) monohydrate (XEQGUV)
   944  (JSmol)              -182.4     -166.3       10.0   46.6   Prussian blue (KFe(II)Fe(III)(CN)6)
  1211  (JSmol)              -126.4      -81.9       12.8   21.2   Bromo-tris(2-dimethylaminoethyl)amine-iron(ii) (DAEAFE)
  1212  (JSmol)   -59.7       -74.0     -156.1       23.9   52.4   Iron(ii) dibromide (FeBr2) (ICSD 409571)
  1233  (JSmol)   -64.1      -107.1     -236.7       29.6   72.8   Iron(iii) tribromide (FeBr3)
  1240  (JSmol)               -85.0     -166.4       54.5   53.5   4-Ethylpyridinium tetrabromoferrate(iii) (EPYMBF)
  1355  (JSmol)              -262.7     -256.2       37.9   34.8   Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
  1410  (JSmol)  -256.9      -240.0     -355.6       26.6   23.9   Iron molybdate (FeMoO4) (ICSD 312170)
  1720  (JSmol)   -27.0       -36.3     -116.7       10.5   40.1   Iron(ii) diiodide (FeI2)
  1814  (JSmol)             -1131.5     -935.5       18.8   57.0   Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
  1839  (JSmol)              -180.9     -257.4       26.1   49.7   Dicesium potassium hexacyano-iron(iii) (JIHPAR)
  2087  (JSmol)  -276.1      -282.8     -398.3       14.1   23.3   Ferberite (FeWO4)