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 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: 19.97 kcal/mol, for 18 solids
Average unsigned error in PM6-D3H4 HoF: 113.70 kcal/mol, for 17 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
917 (JSmol) 36.1 22.8 16.6 23.8 Ferrocene (FEROCE16)
918 (JSmol) 35.6 30.8 12.2 7.3 Ferrocene (FEROCE24)
919 (JSmol) -34.4 113.5 14.3 25.2 Hydrogen hexacyanoferrate (H4Fe(CN)6)
920 (JSmol) 0.0 18.3 -.- 60.9 -.- Iron (Fe) (ICSD 631733) bcc
921 (JSmol) -65.0 -102.7 -265.2 31.4 34.3 Iron(ii) oxide (FeO)
922 (JSmol) -181.6 -222.1 56.2 52.4 Iron(iii) oxide hydroxide (FeO(OH))
923 (JSmol) -177.0 -191.4 -237.4 50.3 48.9 Siderite (FeCO3)
924 (JSmol) 41.3 11.4 11.6 50.1 bis(Fulvalene-iron) (FULVFE)
925 (JSmol) -170.0 -133.5 -425.5 46.1 70.9 Iron(ii) difluoride (FeF2) (ICSD 65702)
926 (JSmol) -215.6 -544.7 56.0 68.5 Iron(iii) trifluoride (FeF3)
927 (JSmol) -464.0 -440.6 18.5 15.3 tris(Guanidinium) hexafluoro-iron(iii) (FULHOJ)
928 (JSmol) -687.9 -686.7 10.6 29.9 Sodium iron(III) EDTA trihydrate (JEPKEU)
929 (JSmol) -276.1 -300.5 -261.1 33.4 34.4 Iron silicate (FeSiO3) (ICSD 17055)
930 (JSmol) -566.9 -514.4 19.4 45.1 Nontronite (Fe(iii)Si2O5(OH))
931 (JSmol) -352.6 -520.3 59.9 64.9 Fe(iii)PO4
932 (JSmol) -221.9 -218.7 -254.2 19.9 42.7 Iron(ii) sulfate (FeSO4) (ICSD 23507)
933 (JSmol) -733.5 -667.0 35.3 33.7 Iron(ii) sulfate heptahydrate (FeSO4 7(H2O)) (ICSD 1120081)
934 (JSmol) -34.8 -64.1 32.9 32.7 Ferricinium tetrachloro-iron(iii) (FERRIC)
935 (JSmol) -81.7 -63.2 -514.0 32.0 72.6 Iron(ii) dichloride (FeCl2) (ICSD 44397)
936 (JSmol) 19674.5 -337.8 99.4 50.0 Iron(ii) dichloride tetrahydrate (FeCl2 4(H2O))
937 (JSmol) -102.1 -47.8 26.1 27.9 catena(Dichloro-bis(mu-2-pyrazine)-iron(ii)) (ZIFRUB)
938 (JSmol) -95.5 -95.4 -130.1 33.7 57.0 Iron(iii) trichloride (FeCl3)
939 (JSmol) -158.3 -98.7 39.3 37.9 Tetramethylammonium tetrachloro-iron(iii) (DIRKEU01)
940 (JSmol) -312.7 -221.7 47.3 46.4 beta-Alaninium tetrachloro-iron(iii) (BALACF)
941 (JSmol) -59.7 -88.9 -255.0 19.0 38.0 Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
942 (JSmol) -297.9 -285.9 -293.5 20.7 34.5 Iron titanate (FeTiO3) (ICSD 153492)
943 (JSmol) -345.6 -373.5 -264.8 41.0 67.2 Iron dichromate (FeCr2O4) (ICSD 171121)
944 (JSmol) -353.7 -366.4 -383.6 14.5 11.2 Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
945 (JSmol) -617.4 -651.2 -630.8 7.3 18.4 Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
946 (JSmol) -634.4 -531.8 22.4 26.9 Aqua-chloro-(15-crown-5)-iron(ii) oxonium tetrachloro-iron(ii) monohydrate (XEQGUV)
947 (JSmol) -183.7 -173.6 10.0 46.9 Prussian blue (KFe(II)Fe(III)(CN)6)
1215 (JSmol) -125.8 -82.0 12.6 21.1 Bromo-tris(2-dimethylaminoethyl)amine-iron(ii) (DAEAFE)
1216 (JSmol) -59.7 -74.2 -156.1 23.9 52.3 Iron(ii) dibromide (FeBr2) (ICSD 409571)
1237 (JSmol) -64.1 -107.2 -236.7 29.6 72.8 Iron(iii) tribromide (FeBr3)
1244 (JSmol) -86.2 -255.2 54.5 86.0 4-Ethylpyridinium tetrabromoferrate(iii) (EPYMBF)
1359 (JSmol) -261.3 -256.2 37.9 34.8 Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
1414 (JSmol) -256.9 -239.9 -355.7 26.5 24.0 Iron molybdate (FeMoO4) (ICSD 312170)
1727 (JSmol) -27.0 -36.3 -115.8 10.5 40.8 Iron(ii) diiodide (FeI2)
1821 (JSmol) -1142.9 -935.6 18.7 55.5 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
1846 (JSmol) -181.5 -257.4 26.1 49.7 Dicesium potassium hexacyano-iron(iii) (JIHPAR)
2095 (JSmol) -276.1 -282.9 -398.2 13.5 23.3 Ferberite (FeWO4)