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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 23.27 kcal/mol, for 18 solids
Average unsigned error in PM6 HoF: 101.12 kcal/mol, for 18 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
   849   (JSmol)     0.0        15.6     -115.7       61.4    6.9  Iron (Fe) (ICSD 631733) bcc
   850   (JSmol)                39.9       20.4       10.9   50.2  bis(Fulvalene-iron) (FULVFE)
   851   (JSmol)                34.3       34.0       14.0   23.7  Ferrocene (FEROCE16)
   852   (JSmol)                36.3       44.9        7.6    4.5  Ferrocene (FEROCE24)
   853   (JSmol)               -26.5      135.4       16.2   19.7  Hydrogen hexacyanoferrate (H4Fe(CN)6)
   854   (JSmol)   -65.0      -103.1     -261.7       26.0   34.2  Iron(ii) oxide (FeO)
   855   (JSmol)              -176.1     -167.3       21.7    4.5  Iron(iii) oxide hydroxide (FeO(OH))
   856   (JSmol)  -177.0      -261.0     -215.3       56.2   39.6  Siderite (FeCO3)
   857   (JSmol)  -170.0      -132.1     -418.8       42.0   70.5  Iron(ii) difluoride (FeF2) (ICSD 65702)
   858   (JSmol)              -215.3     -396.8       57.9   42.3  Iron(iii) trifluoride (FeF3)
   859   (JSmol)              -405.2     -409.9       22.2   23.1  tris(Guanidinium) hexafluoro-iron(iii) (FULHOJ)
   860   (JSmol)              -681.6     -674.3        7.3   30.1  Sodium iron(III) EDTA trihydrate (JEPKEU)
   861   (JSmol)  -276.1      -300.5     -254.7       33.0   34.4  Iron silicate (FeSiO3) (ICSD 17055)
   862   (JSmol)              -563.9     -506.2       17.2   44.4  Nontronite (Fe(iii)Si2O5(OH))
   863   (JSmol)              -352.2     -512.5       60.1   65.1  Fe(iii)PO4
   864   (JSmol)  -221.9      -219.3     -246.9       13.8   43.2  Iron(ii) sulfate (FeSO4) (ICSD 23507)
   865   (JSmol)              -735.3     -615.9       33.9   31.9  Iron(ii) sulfate heptahydrate (FeSO4 7(H2O)) (ICSD 1120081)
   866   (JSmol)   -81.7       -64.1     -512.0       31.2   72.8  Iron(ii) dichloride (FeCl2) (ICSD 44397)
   867   (JSmol)                -1.8      -53.7       32.8   28.9  Ferricinium tetrachloro-iron(iii) (FERRIC)
   868   (JSmol)              -103.0      -29.8       24.6   27.7  catena(Dichloro-bis(mu-2-pyrazine)-iron(ii)) (ZIFRUB)
   869   (JSmol)              -274.4     -322.5       14.0   44.8  Iron(ii) dichloride tetrahydrate (FeCl2 4(H2O))
   870   (JSmol)   -95.5       -95.1     -123.9       31.7   55.7  Iron(iii) trichloride (FeCl3)
   871   (JSmol)              -157.7     -102.8       38.6   36.2  Tetramethylammonium tetrachloro-iron(iii) (DIRKEU01)
   872   (JSmol)              -311.0     -216.2       44.7   45.7  beta-Alaninium tetrachloro-iron(iii) (BALACF)
   873   (JSmol)   -59.7       -88.9     -240.0       19.3   37.9  Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
   874   (JSmol)  -297.9      -286.9     -285.9       22.2   32.4  Iron titanate (FeTiO3) (ICSD 153492)
   875   (JSmol)  -345.6      -368.4     -235.7       36.9   62.1  Iron dichromate (FeCr2O4) (ICSD 171121)
   876   (JSmol)  -353.7      -364.1     -377.9       14.7   11.5  Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
   877   (JSmol)  -617.4      -641.7     -614.9        4.7   18.3  Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
   878   (JSmol)              -629.3     -527.0       18.9   24.8  Aqua-chloro-(15-crown-5)-iron(ii) oxonium tetrachloro-iron(ii) monohydrate (XEQGUV)
   879   (JSmol)              -180.9     -131.9       10.5   41.4  Prussian blue (KFe(II)Fe(III)(CN)6)
  1145   (JSmol)   -59.7       -75.6     -152.0       23.8   52.2  Iron(ii) dibromide (FeBr2) (ICSD 409571)
  1146   (JSmol)              -134.0     -104.8        7.6   20.5  Bromo-tris(2-dimethylaminoethyl)amine-iron(ii) (DAEAFE)
  1167   (JSmol)   -64.1      -112.2      -45.2       27.8    5.0  Iron(iii) tribromide (FeBr3)
  1174   (JSmol)               -78.0     -149.4       31.9   51.4  4-Ethylpyridinium tetrabromoferrate(iii) (EPYMBF)
  1289   (JSmol)              -261.8     -246.0       37.8   31.0  Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
  1344   (JSmol)  -256.9      -239.5     -342.3       24.1   26.6  Iron molybdate (FeMoO4) (ICSD 312170)
  1655   (JSmol)   -27.0       -39.2     -102.0       10.5   35.9  Iron(ii) diiodide (FeI2)
  1756   (JSmol)             -1151.1     -970.8       16.4   48.3  Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
  1772   (JSmol)              -182.1     -247.6       20.6   49.6  Dicesium potassium hexacyano-iron(iii) (JIHPAR)
  2031   (JSmol)  -276.1      -283.2     -391.3       14.5   23.5  Ferberite (FeWO4)