Time stamp: Sun Jul 12 17:28:18 2020 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: 18.47 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 127.11 kcal/mol, for 13 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   845  (JSmol)              -327.4     -306.3       27.2   33.8   Ammonium chromate ((NH4)2CrO4) (ICSD 1501451)
   846  (JSmol)     0.0       -31.9     -156.5       53.8   81.4   Chromium (Cr) (ICSD 64711) bcc
   847  (JSmol)              -235.7     -263.2       40.7   21.5   Chromium hexacarbonyl (Cr(CO)6))
   848  (JSmol)              -199.9     -189.9       67.4   55.5   Chromium(vi) oxide (CrO3) (ICSD 16031)
   849  (JSmol)              -183.5     -125.1       11.4   22.7   CrO(OH)
   850  (JSmol)              -336.5     -316.7       35.2   30.1   Lithium chromate (Li2CrO4) (ICSD 1972)
   851  (JSmol)              -288.0     -321.7       27.1   19.3   tetrakis(mu-2-Acetato)-bis(aqua-chromium) (CRAQAC12)
   852  (JSmol)              -888.2     -927.5       19.2   19.9   Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)
   853  (JSmol)              -210.3     -233.0       28.6   39.0   Pyridinium fluorochromate (NONYUK)
   854  (JSmol)  -185.9      -219.3     -147.7       63.7   47.2   Chromium(ii) difluoride (CrF2) (ICSD 31827)
   855  (JSmol)  -277.0      -278.0     -276.6       78.4   35.7   Chromium(iii) trifluoride (CrF3)
   856  (JSmol)              -229.7     -300.5       25.1   35.9   Guanidinium trans-tetrafluoro-bis(pyridine-N)-chromium(iii) (PUXPUT)
   857  (JSmol)               185.9      183.0       16.5   12.7   hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
   858  (JSmol)              -430.5     -440.9       32.0   38.6   o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
   859  (JSmol)              -582.2     -616.1       21.3   23.6   Lithium hexafluorochromium(iv) (Li2CrF6)
   860  (JSmol)              -318.3     -358.7       34.5   40.8   Sodium chromate (Na2CrO4) (ICSD 26330)
   861  (JSmol)              -285.9     -268.2       28.3   60.5   Magnesium chromate (MgCrO4) (ICSD 312936)
   862  (JSmol)              -552.3     -622.3       20.2   24.4   Kosmochlor (Si2CrNaO6)
   863  (JSmol)            -17287.2   -14986.0       11.3   13.0   Emerald ((Al2O3)(BeO)3(SiO2)6)
   864  (JSmol)             -1263.7    -1242.0       39.2   41.8   Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
   865  (JSmol)              -177.9     -173.3       31.4   46.9   4,4'-Bipyridinedi-ium bis(chloro-trioxo-chromium(vi)) (HIHFOT)
   866  (JSmol)              -255.8     -256.1       12.3   13.5   trans-Difluoro-bis(ethylenediamine)-chromium(iii) chloride (BAVGUA10)
   867  (JSmol)              -404.9     -372.1       15.5   43.5   Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
   868  (JSmol)   -94.5       -76.9       -5.9       37.8   38.1   Chromium(ii) dichloride (CrCl2) (ICSD 15468)
   869  (JSmol)               -72.8      -11.0       33.2   48.0   bis(mu-2-Chloro)-bis(h5-cyclopentadienyl)-dichloro-di-chromium (CATSEV01)
   870  (JSmol)  -133.0      -131.6      -66.3       20.6   19.7   Chromium(iii) trichloride (CrCl3)
   871  (JSmol)              -285.6     -197.6       16.6   24.8   trans-Dichloro-tetrakis(ethylamino)-chromium chloride (TIXMES)
   872  (JSmol)              -230.1     -146.5       22.8   12.8   Propane-1,3-diammonium tetrachloro-chromium(ii) (BAHVIP)
   873  (JSmol)              -387.6     -290.8       18.3   10.1   tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)
   874  (JSmol)              -441.9     -551.3       17.6   32.2   Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
   875  (JSmol)              -813.1     -792.1       25.5   34.6   trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
   876  (JSmol)             -1389.1    -1230.5       34.5   58.7   Chromium potassium alum (KCr(SO4)2 12(H2O))
   877  (JSmol)              -311.5     -379.0       29.7    3.2   Tarapacaite (K2CrO4)
   878  (JSmol)              -384.3     -379.0       48.8   44.4   Calcium chromate (CaCrO4) (ICSD 83387)
   879  (JSmol)             -1182.1    -1109.0       16.2   16.4   Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
   880  (JSmol)  -272.4      -271.5     -197.4       42.2   58.5   Chromium(iii) oxide (Cr2O3) (ICSD 173470)
   881  (JSmol)  -272.4      -272.5     -201.6       40.6   27.7   Chromium(iii) oxide (Cr2O3) (ICSD 201104)
   882  (JSmol)                58.1       96.2       32.5   28.4   Hexamminechromium(iii) hexacyanochromate(iii) (Cr(NH3)6 Cr(CN)6) (ICSD 61679)
   883  (JSmol)              -539.4     -566.1       33.6   24.7   Sodium dichromate (Na2Cr2O7) (ICSD 2534)
   884  (JSmol)              -433.4     -271.7       36.0   18.2   Magnesium dichromate (MgCr2O4) (ICSD 160953)
   885  (JSmol)              -302.8     -302.0       27.7   21.9   Cr2SiO4
   886  (JSmol)              -739.8     -771.0       12.8   27.1   Chromium(iii) sulfate (Cr2(SO4)3) (ICSD 73248)
   887  (JSmol)              -529.4     -571.7       45.2   39.3   Potassium dichromate (K2Cr2O7) (ICSD 10371)
   888  (JSmol)             -1283.9    -1381.1       17.1    8.6   Uvarovite (Ca3Cr2Si3O12)
   940  (JSmol)  -345.6      -367.5     -260.6       36.5   67.4   Iron dichromate (FeCr2O4) (ICSD 171121)
   980  (JSmol)              -372.6        -.-       44.2    -.-   Cobalt chromate (CoCrO4) (ICSD 23492)
   981  (JSmol)              -427.8     -223.4       10.5   59.0   tris(Ethylenediamine) chromium(iii) hexacyano-cobaltate(iii) hexahydrate (ETDHCO)
  1010  (JSmol)              -274.2     -121.7       26.4   65.1   Nickel chromate (NiCrO4) (ICSD 18116)
  1011  (JSmol)               -19.1       18.0        9.2   18.7   tris(1,3-Propanediamine) chromium(iii) pentacyanonickelate(ii) dihydrate (CRTNCN01)
  1081  (JSmol)              -409.0     -332.2        8.7   13.8   Zincochromite (ZnCr2O4)
  1232  (JSmol)   -72.2       -69.9        3.2        8.4   25.1   Chromium(iii) tribromide (CrBr3)
  1277  (JSmol)             -1414.2    -1273.3       21.8   29.8   Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
  1287  (JSmol)              -338.2     -287.7       41.8   61.4   Rubidium chromate (Rb2CrO4) (ICSD 280457)
  1536  (JSmol)  -174.9      -220.3     -866.7       54.6   92.9   Silver chromate (Ag2CrO4) (ICSD 160644)
  1746  (JSmol)   -49.0       -32.4      -99.7       10.8   32.9   Chromium(iii) triiodide (CrI3)
  1836  (JSmol)              -338.6     -462.1       19.4   11.1   Cesium chromate (Cs2CrO4) (ICSD 300021)
  1851  (JSmol)  -345.6      -374.6     -541.5       51.7   46.6   Barium chromate (BaCrO4) (ICSD 62560)
  2327  (JSmol)  -222.5      -261.2     -280.0       40.3   46.0   Crocoite (PbCrO4)
  2354  (JSmol)              -350.0     -365.8       31.2   31.8   Phoenicochroite (Pb2CrO5)