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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 13.98 kcal/mol, for 13 solids
Average unsigned error in PM6 HoF: 168.68 kcal/mol, for 13 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
780 (JSmol) 0.0 -32.5 -155.5 53.5 81.3 Chromium (Cr) (ICSD 64711) bcc
781 (JSmol) -185.3 -118.1 10.1 20.9 CrO(OH)
782 (JSmol) -201.2 -185.6 67.4 55.5 Chromium(vi) oxide (CrO3) (ICSD 16031)
783 (JSmol) -336.0 -306.8 30.7 31.5 Lithium chromate (Li2CrO4) (ICSD 1972)
784 (JSmol) -310.8 -254.8 21.1 28.8 Ammonium chromate ((NH4)2CrO4) (ICSD 1501451)
785 (JSmol) -276.0 -316.9 17.8 18.2 tetrakis(mu-2-Acetato)-bis(aqua-chromium) (CRAQAC12)
786 (JSmol) -232.4 -248.5 29.4 20.9 Chromium hexacarbonyl (Cr(CO)6))
787 (JSmol) -887.7 -842.3 18.2 13.9 Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)
788 (JSmol) -209.0 -221.9 17.5 39.0 Pyridinium fluorochromate (NONYUK)
789 (JSmol) -185.9 -214.2 -141.9 65.3 38.5 Chromium(ii) difluoride (CrF2) (ICSD 31827)
790 (JSmol) -277.0 -273.0 -268.5 74.3 12.1 Chromium(iii) trifluoride (CrF3)
791 (JSmol) -218.2 -291.8 18.8 35.6 Guanidinium trans-tetrafluoro-bis(pyridine-N)-chromium(iii) (PUXPUT)
792 (JSmol) 197.6 272.7 16.2 14.8 hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
793 (JSmol) -400.2 -381.6 32.8 40.5 o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
794 (JSmol) -513.8 -608.3 21.5 17.8 Lithium hexafluorochromium(iv) (Li2CrF6)
795 (JSmol) -317.4 -352.2 34.0 41.4 Sodium chromate (Na2CrO4) (ICSD 26330)
796 (JSmol) -283.4 -260.4 15.2 58.1 Magnesium chromate (MgCrO4) (ICSD 312936)
797 (JSmol) -554.1 -612.3 21.0 24.4 Kosmochlor (Si2CrNaO6)
798 (JSmol) -17307.0 -14726.7 10.6 13.2 Emerald ((Al2O3)(BeO)3(SiO2)6)
799 (JSmol) -1279.0 -1172.0 31.9 35.1 Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
800 (JSmol) -176.1 -162.9 25.1 46.2 4,4'-Bipyridinedi-ium bis(chloro-trioxo-chromium(vi)) (HIHFOT)
801 (JSmol) -250.7 -246.5 14.9 15.4 trans-Difluoro-bis(ethylenediamine)-chromium(iii) chloride (BAVGUA10)
802 (JSmol) -410.1 -384.3 16.7 18.9 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
803 (JSmol) -94.5 -75.6 1.5 36.7 36.8 Chromium(ii) dichloride (CrCl2) (ICSD 15468)
804 (JSmol) -68.5 -4.8 14.7 48.0 bis(mu-2-Chloro)-bis(h5-cyclopentadienyl)-dichloro-di-chromium (CATSEV01)
805 (JSmol) -133.0 -133.4 -61.0 19.1 22.7 Chromium(iii) trichloride (CrCl3)
806 (JSmol) -287.2 -202.6 9.5 23.0 trans-Dichloro-tetrakis(ethylamino)-chromium chloride (TIXMES)
807 (JSmol) -237.9 -147.2 22.4 8.6 Propane-1,3-diammonium tetrachloro-chromium(ii) (BAHVIP)
808 (JSmol) -388.3 -315.1 15.4 11.6 tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)
809 (JSmol) -442.3 -557.6 15.2 31.2 Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
810 (JSmol) -804.0 -776.2 19.8 34.3 trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
811 (JSmol) -1389.9 -1017.5 30.2 54.1 Chromium potassium alum (KCr(SO4)2 12(H2O))
812 (JSmol) -314.0 -372.1 30.6 5.2 Tarapacaite (K2CrO4)
813 (JSmol) -358.3 -368.3 41.3 43.4 Calcium chromate (CaCrO4) (ICSD 83387)
814 (JSmol) -1178.1 -1078.4 14.6 24.2 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
815 (JSmol) 98.8 224.9 26.3 25.2 Hexamminechromium(iii) hexacyanochromate(iii) (Cr(NH3)6 Cr(CN)6) (ICSD 61679)
816 (JSmol) -272.4 -271.9 -188.6 37.1 34.4 Chromium(iii) oxide (Cr2O3) (ICSD 173470)
817 (JSmol) -272.4 -273.1 -190.3 39.9 26.4 Chromium(iii) oxide (Cr2O3) (ICSD 201104)
818 (JSmol) -538.0 -555.0 34.3 25.3 Sodium dichromate (Na2Cr2O7) (ICSD 2534)
819 (JSmol) -435.5 -264.3 36.6 18.6 Magnesium dichromate (MgCr2O4) (ICSD 160953)
820 (JSmol) -301.5 -291.1 27.2 21.8 Cr2SiO4
821 (JSmol) -726.5 -755.8 6.3 27.8 Chromium(iii) sulfate (Cr2(SO4)3) (ICSD 73248)
822 (JSmol) -488.5 -548.2 18.1 33.6 Potassium dichromate (K2Cr2O7) (ICSD 10371)
823 (JSmol) -1284.9 -1352.4 16.7 4.2 Uvarovite (Ca3Cr2Si3O12)
875 (JSmol) -345.6 -368.4 -235.7 36.9 62.1 Iron dichromate (FeCr2O4) (ICSD 171121)
915 (JSmol) -375.0 -1486.7 42.0 93.2 Cobalt chromate (CoCrO4) (ICSD 23492)
916 (JSmol) -386.4 -135.0 6.4 42.9 tris(Ethylenediamine) chromium(iii) hexacyano-cobaltate(iii) hexahydrate (ETDHCO)
945 (JSmol) 10.3 184.9 11.0 15.1 tris(1,3-Propanediamine) chromium(iii) pentacyanonickelate(ii) dihydrate (CRTNCN01)
946 (JSmol) -273.7 -117.1 21.0 64.3 Nickel chromate (NiCrO4) (ICSD 18116)
1016 (JSmol) -409.9 -323.3 9.7 13.9 Zincochromite (ZnCr2O4)
1166 (JSmol) -72.2 -70.0 14.0 7.9 24.5 Chromium(iii) tribromide (CrBr3)
1212 (JSmol) -1363.9 -1186.9 20.1 23.1 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
1222 (JSmol) -337.9 -282.9 41.5 61.6 Rubidium chromate (Rb2CrO4) (ICSD 280457)
1470 (JSmol) -174.9 -206.7 -1369.1 30.6 97.5 Silver chromate (Ag2CrO4) (ICSD 160644)
1688 (JSmol) -49.0 -32.6 -88.1 9.2 27.3 Chromium(iii) triiodide (CrI3)
1771 (JSmol) -338.5 -459.2 17.7 10.8 Cesium chromate (Cs2CrO4) (ICSD 300021)
1806 (JSmol) -345.6 -336.0 -518.5 5.2 34.1 Barium chromate (BaCrO4) (ICSD 62560)
2272 (JSmol) -222.5 -236.3 -271.4 31.5 45.5 Crocoite (PbCrO4)
2287 (JSmol) -338.3 -355.3 23.8 31.8 Phoenicochroite (Pb2CrO5)