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 59 Chromium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 21.32 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 126.41 kcal/mol, for 13 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
848 (JSmol) -325.2 -308.3 27.1 30.0 Ammonium chromate ((NH4)2CrO4) (ICSD 1501451)
849 (JSmol) 0.0 -31.7 -156.5 53.7 81.4 Chromium (Cr) (ICSD 64711) bcc
850 (JSmol) -235.9 -263.2 40.7 21.5 Chromium hexacarbonyl (Cr(CO)6))
851 (JSmol) -201.1 -189.9 67.4 55.5 Chromium(vi) oxide (CrO3) (ICSD 16031)
852 (JSmol) -184.4 -125.1 10.1 22.7 CrO(OH)
853 (JSmol) -336.5 -316.7 35.5 30.1 Lithium chromate (Li2CrO4) (ICSD 1972)
854 (JSmol) -288.7 -321.3 28.2 20.3 tetrakis(mu-2-Acetato)-bis(aqua-chromium) (CRAQAC12)
855 (JSmol) -894.7 -925.8 19.1 20.4 Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)
856 (JSmol) -211.2 -233.0 28.6 39.0 Pyridinium fluorochromate (NONYUK)
857 (JSmol) -185.9 -219.6 -147.7 63.5 47.2 Chromium(ii) difluoride (CrF2) (ICSD 31827)
858 (JSmol) -277.0 -279.4 -276.6 78.4 35.7 Chromium(iii) trifluoride (CrF3)
859 (JSmol) -217.1 -299.2 25.1 36.6 Guanidinium trans-tetrafluoro-bis(pyridine-N)-chromium(iii) (PUXPUT)
860 (JSmol) 185.4 183.0 16.5 12.7 hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
861 (JSmol) -435.9 -441.4 32.1 39.1 o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
862 (JSmol) -593.6 -616.1 46.3 23.6 Lithium hexafluorochromium(iv) (Li2CrF6)
863 (JSmol) -318.4 -358.7 34.4 40.8 Sodium chromate (Na2CrO4) (ICSD 26330)
864 (JSmol) -328.6 -268.3 46.7 60.3 Magnesium chromate (MgCrO4) (ICSD 312936)
865 (JSmol) -552.6 -622.3 20.2 24.4 Kosmochlor (Si2CrNaO6)
866 (JSmol) -17303.7 -14986.0 11.3 13.0 Emerald ((Al2O3)(BeO)3(SiO2)6)
867 (JSmol) -1282.0 -1235.7 38.9 43.7 Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
868 (JSmol) -200.5 -173.3 33.5 47.0 4,4'-Bipyridinedi-ium bis(chloro-trioxo-chromium(vi)) (HIHFOT)
869 (JSmol) -255.4 -255.4 12.3 11.8 trans-Difluoro-bis(ethylenediamine)-chromium(iii) chloride (BAVGUA10)
870 (JSmol) -411.9 -371.9 15.5 44.9 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
871 (JSmol) -94.5 -75.8 -5.9 37.4 38.1 Chromium(ii) dichloride (CrCl2) (ICSD 15468)
872 (JSmol) -73.4 -11.0 33.2 48.0 bis(mu-2-Chloro)-bis(h5-cyclopentadienyl)-dichloro-di-chromium (CATSEV01)
873 (JSmol) -133.0 -132.1 -66.4 20.6 19.9 Chromium(iii) trichloride (CrCl3)
874 (JSmol) -284.8 -193.0 16.5 22.9 trans-Dichloro-tetrakis(ethylamino)-chromium chloride (TIXMES)
875 (JSmol) -238.0 -146.3 22.9 18.0 Propane-1,3-diammonium tetrachloro-chromium(ii) (BAHVIP)
876 (JSmol) -391.4 -291.3 17.8 11.5 tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)
877 (JSmol) -448.5 -551.2 17.3 32.8 Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
878 (JSmol) -813.8 -794.7 25.5 34.4 trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
879 (JSmol) -1383.7 -1232.7 34.5 57.9 Chromium potassium alum (KCr(SO4)2 12(H2O))
880 (JSmol) -312.6 -379.0 32.3 3.3 Tarapacaite (K2CrO4)
881 (JSmol) -384.1 -379.0 48.8 44.3 Calcium chromate (CaCrO4) (ICSD 83387)
882 (JSmol) -1181.0 -1112.1 16.2 20.0 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
883 (JSmol) -272.4 -271.4 -197.4 42.2 58.5 Chromium(iii) oxide (Cr2O3) (ICSD 173470)
884 (JSmol) -272.4 -274.6 -201.6 42.1 27.8 Chromium(iii) oxide (Cr2O3) (ICSD 201104)
885 (JSmol) 54.8 89.6 31.1 30.0 Hexamminechromium(iii) hexacyanochromate(iii) (Cr(NH3)6 Cr(CN)6) (ICSD 61679)
886 (JSmol) -539.3 -566.1 33.6 24.7 Sodium dichromate (Na2Cr2O7) (ICSD 2534)
887 (JSmol) -433.4 -271.7 35.9 18.1 Magnesium dichromate (MgCr2O4) (ICSD 160953)
888 (JSmol) -302.6 -302.0 27.7 22.0 Cr2SiO4
889 (JSmol) -741.2 -771.0 13.0 27.0 Chromium(iii) sulfate (Cr2(SO4)3) (ICSD 73248)
890 (JSmol) -545.5 -571.7 39.6 39.2 Potassium dichromate (K2Cr2O7) (ICSD 10371)
891 (JSmol) -1283.9 -1381.1 17.1 8.6 Uvarovite (Ca3Cr2Si3O12)
943 (JSmol) -345.6 -373.5 -264.8 41.0 67.2 Iron dichromate (FeCr2O4) (ICSD 171121)
983 (JSmol) -373.9 -.- 44.2 -.- Cobalt chromate (CoCrO4) (ICSD 23492)
984 (JSmol) -426.9 -243.0 9.6 59.1 tris(Ethylenediamine) chromium(iii) hexacyano-cobaltate(iii) hexahydrate (ETDHCO)
1013 (JSmol) -274.4 -121.7 26.6 65.1 Nickel chromate (NiCrO4) (ICSD 18116)
1014 (JSmol) -16.0 13.8 10.9 13.7 tris(1,3-Propanediamine) chromium(iii) pentacyanonickelate(ii) dihydrate (CRTNCN01)
1085 (JSmol) -410.2 -332.2 8.7 13.8 Zincochromite (ZnCr2O4)
1236 (JSmol) -72.2 -70.0 3.2 8.4 25.1 Chromium(iii) tribromide (CrBr3)
1281 (JSmol) -1409.8 -1276.0 20.2 20.2 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
1291 (JSmol) -338.0 -287.7 41.8 61.3 Rubidium chromate (Rb2CrO4) (ICSD 280457)
1541 (JSmol) -174.9 -867.0 72.7 92.8 Silver chromate (Ag2CrO4) (ICSD 160644)
1753 (JSmol) -49.0 -32.3 -94.3 10.7 35.5 Chromium(iii) triiodide (CrI3)
1843 (JSmol) -338.5 -462.1 19.3 11.1 Cesium chromate (Cs2CrO4) (ICSD 300021)
1858 (JSmol) -345.6 -379.7 -541.5 52.3 46.5 Barium chromate (BaCrO4) (ICSD 62560)
2335 (JSmol) -222.5 -265.5 -280.0 43.3 46.0 Crocoite (PbCrO4)
2362 (JSmol) -350.0 -365.8 31.2 31.8 Phoenicochroite (Pb2CrO5)