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 52 Cobalt-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 24.05 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 2859.23 kcal/mol, for 3 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   945  (JSmol)                43.1       53.1       11.2   92.5   (Cyclopentadienyl)-(o-phenylene-diamino)-cobalt (CAFJEY)
   946  (JSmol)              -131.8      -95.7       13.6   94.3   (Cyclopentadienyl-carboxylic acid)-(cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
   947  (JSmol)              -135.4      -96.2       14.8   87.5   (h5-Cyclopentadienyl-carboxylic acid)-(h5-cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
   948  (JSmol)              -155.5     -179.0       19.9   69.9   Bisacetylacetonato-cobalt(ii) (LIYLIO)
   949  (JSmol)     0.0       -10.7        -.-        1.4    -.-   Cobalt (Co) (ICSD 44989) fcc
   950  (JSmol)     0.0       -20.5        -.-       34.0    -.-   Cobalt (Co) (ICSD 76942) hcp
   951  (JSmol)  -170.4      -109.4        -.-       28.9    -.-   Cobalt carbonate(CoCO3) (ICSD 52377)
   952  (JSmol)              -332.6     -340.7       27.6   68.9   Cobalt diformate dihydrate (Co(HCO2)2(H2O)2) (ICSD 109960)
   953  (JSmol)   -56.8       -67.1        -.-       25.3    -.-   Cobalt oxide (CoO) (ICSD 9865)
   954  (JSmol)  -100.5       -80.5    -6200.5       26.1   95.5   Cobalt(ii) dinitrate (Co(NO3)2) (ICSD 412004)
   955  (JSmol)  -128.3      -160.7        -.-       37.6    -.-   Cobalt(ii) hydroxide (Co(OH)2)) (ICSD 88940)
   956  (JSmol)               -94.6       20.7       17.4   60.5   Hexamminecobalt(iii) hexacyanocobaltate(iii) (Co(NH3)6 Co(CN)6) (ICSD 2560)
   957  (JSmol)              -223.0     -370.7       28.1   96.0   Lithium tetracarbonyl-cobalt (FUBYUW)
   958  (JSmol)                66.6       48.9       27.2   88.5   bis(Cyclopentadienyl)-cobalt (DCYPCO)
   959  (JSmol)                55.6      -79.1       23.5   87.5   bis(Pentamethyl-cyclopentadienyl)-di-cobalt (VOGKEH)
   960  (JSmol)              -102.6      -19.9       16.8   73.7   bis(diethylenetriamine)-cobalt(iii) hexacyano-cobalt(iii) dihydrate (WEQBIE)
   961  (JSmol)              -360.0     -394.6       18.2   39.5   tris(Glycinato-N,O)-cobalt(iii) (SEZMEQ)
   962  (JSmol)  -165.4      -110.1        -.-       54.4    -.-   Cobalt(ii) difluoride (CoF2) (ICSD 73460)
   963  (JSmol)              -217.0    -1497.2       11.5   95.5   Cobalt(iii) fluoride (CoF3)
   964  (JSmol)              -213.9     -393.7       46.2   94.9   Sodium tetracarbonyl-cobalt (FUBYOQ)
   965  (JSmol)              -206.0      -27.7       10.4   94.8   bis((Cyclopentadienyl)-(dimethylphosphido)-cobalt) (DAFZAL)
   966  (JSmol)              -489.0     -421.8       10.8   44.1   Decamethyl-cobaltocenium hexafluorophosphate (DIMJIS01)
   967  (JSmol)  -212.3      -222.1        -.-       25.5    -.-   Cobalt(ii) sulfate (CoSO4) (ICSD 33736)
   968  (JSmol)                56.2       93.6       27.4   91.0   Cyclopentadienyl-disulfur-dinitride-cobalt (BEMGIJ01)
   969  (JSmol)               -76.7       93.6       33.7   55.5   pentakis(Methylisonitrile)-cobalt(i) perchlorate (MINCOP)
   970  (JSmol)              -271.5     -118.0       55.6   87.3   Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
   971  (JSmol)              -419.3     -157.0       14.1   79.8   Chloro-tris(trimethylphosphine)-cobalt(i) (BUTDEZ)
   972  (JSmol)   -74.7       -75.8        -.-       46.8    -.-   Cobalt(ii) chloride (CoCl2)
   973  (JSmol)              -529.8     -406.8       20.4   97.6   Cobalt(ii) chloride hexahydrate (CoCl2 6(H2O))
   974  (JSmol)              -418.0     -312.3       21.1   82.3   Diaqua-dichloro-bis(urea)-cobalt (AQURCO10)
   975  (JSmol)              -339.1     -206.8       13.2   73.3   (+-)cis-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride monohydrate (CLECOC01)
   976  (JSmol)              -515.4     -392.0       20.9   15.3   D,L-tris(Ethylenediamine)-cobalt(iii) trichloride trihydrate (COTENC01)
   977  (JSmol)              -234.1     -130.5       10.4   90.7   mer-Trichloro-(N-(3-aminopropyl)-1,3-propanediamine)-cobalt(iii) (AMPRCO)
   978  (JSmol)              -446.7     -312.7       27.2   75.8   trans-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride hydrochloride dihydrate (ETDCOH02)
   979  (JSmol)              -212.5     -522.4       48.5   96.9   Potassium tetracarbonyl-cobalt (FUBZAD)
   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)
   982  (JSmol)              -171.1        -.-       46.0    -.-   Cobalt(iii) sesquioxide (Co2O3) (high spin) (ICSD 1300629)
   983  (JSmol)              -158.1        -.-       21.0    -.-   Cobalt(iii) sesquioxide (Co2O3) (low spin) (ICSD 1300628)
   984  (JSmol)              -609.9     -713.9       19.5   76.8   Diaqua-15-crown-5-cobalt tetrachloro-cobalt monohydrate (VOMWUP)
   985  (JSmol)  -213.0      -198.0    -2488.9       25.5   93.3   Cobalt oxide (Co3O4) (ICSD 28158)
  1060  (JSmol)              -436.0     -417.6       33.4   67.2   (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
  1133  (JSmol)              -532.9     -480.0       10.1   14.5   tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
  1134  (JSmol)              -158.9      -53.6       20.4   40.0   Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
  1142  (JSmol)              -949.7        -.-       57.0    -.-   Erythrite (Co3(AsO4)2 8(H2O))
  1213  (JSmol)   -52.8       -54.9        -.-       25.1    -.-   Cobalt(ii) bromide (CoBr2)
  1241  (JSmol)               -58.1     -133.1       39.4   79.5   2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)
  1711  (JSmol)              -140.1     -105.2       23.4   92.8   Ammonium trans-di-iodo-bis(glyoximato-N,N')-cobalt(iii) (KIDRIY)
  1714  (JSmol)               -96.6       38.4       15.3   88.0   Carbonyl-(cyclopentadienyl)-di-iodo-cobalt(iii) (MULJIM)
  1715  (JSmol)   -22.2       -72.7     -224.0       11.4    -.-   Cobalt(ii) diiodide (CoI2) (ICSD 557169)
  1716  (JSmol)              -366.5      -72.0        9.2   83.2   Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
  2356  (JSmol)              -874.0     -694.8       16.0   17.5   bis(tris(Ethylenediamine)-cobalt(iii)) catena(bis(mu-2-chloro)-heptachloro-di-lead(ii)) chloride trihydrate (ENCOPB)