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 -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)