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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 23.94 kcal/mol, for 12 solids
Average unsigned error in PM6 HoF: 26731.42 kcal/mol, for 12 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
880 (JSmol) 0.0 -11.2 -3466.3 1.4 98.8 Cobalt (Co) (ICSD 44989) fcc
881 (JSmol) 0.0 -20.5 -3818.8 34.1 97.7 Cobalt (Co) (ICSD 76942) hcp
882 (JSmol) 67.0 54.0 34.6 85.5 bis(Cyclopentadienyl)-cobalt (DCYPCO)
883 (JSmol) 64.1 -98.8 10.1 87.2 bis(Pentamethyl-cyclopentadienyl)-di-cobalt (VOGKEH)
884 (JSmol) 44.9 57.2 5.9 92.5 (Cyclopentadienyl)-(o-phenylene-diamino)-cobalt (CAFJEY)
885 (JSmol) -84.2 52.0 18.1 59.0 Hexamminecobalt(iii) hexacyanocobaltate(iii) (Co(NH3)6 Co(CN)6) (ICSD 2560)
886 (JSmol) -56.8 -66.5 -3761.5 24.9 98.1 Cobalt oxide (CoO) (ICSD 9865)
887 (JSmol) -93.6 13.4 14.6 73.5 bis(diethylenetriamine)-cobalt(iii) hexacyano-cobalt(iii) dihydrate (WEQBIE)
888 (JSmol) -128.3 -157.3 -2120.3 38.3 93.0 Cobalt(ii) hydroxide (Co(OH)2)) (ICSD 88940)
889 (JSmol) -170.4 295378.0 25.2 89.1 Cobalt carbonate(CoCO3) (ICSD 52377)
890 (JSmol) -223.8 -350.9 27.7 94.7 Lithium tetracarbonyl-cobalt (FUBYUW)
891 (JSmol) -150.8 -175.0 15.3 51.9 Bisacetylacetonato-cobalt(ii) (LIYLIO)
892 (JSmol) -134.6 -88.5 10.7 94.3 (Cyclopentadienyl-carboxylic acid)-(cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
893 (JSmol) -135.1 -89.2 12.1 87.5 (h5-Cyclopentadienyl-carboxylic acid)-(h5-cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
894 (JSmol) -320.4 -317.2 26.3 49.3 Cobalt diformate dihydrate (Co(HCO2)2(H2O)2) (ICSD 109960)
895 (JSmol) -100.5 -79.7 -32.0 23.7 11.6 Cobalt(ii) dinitrate (Co(NO3)2) (ICSD 412004)
896 (JSmol) -353.9 -369.0 14.0 38.0 tris(Glycinato-N,O)-cobalt(iii) (SEZMEQ)
897 (JSmol) -165.4 -1807.9 29.2 97.9 Cobalt(ii) difluoride (CoF2) (ICSD 73460)
898 (JSmol) -223.1 -1159.9 11.1 78.3 Cobalt(iii) fluoride (CoF3)
899 (JSmol) -203.1 -248.3 43.8 56.2 Sodium tetracarbonyl-cobalt (FUBYOQ)
900 (JSmol) -204.8 -33.1 14.6 94.7 bis((Cyclopentadienyl)-(dimethylphosphido)-cobalt) (DAFZAL)
901 (JSmol) -493.6 -450.8 11.3 43.6 Decamethyl-cobaltocenium hexafluorophosphate (DIMJIS01)
902 (JSmol) -212.3 -213.3 -1726.3 12.7 90.5 Cobalt(ii) sulfate (CoSO4) (ICSD 33736)
903 (JSmol) 75.1 95.9 18.3 91.0 Cyclopentadienyl-disulfur-dinitride-cobalt (BEMGIJ01)
904 (JSmol) -2.4 87.5 16.6 48.3 pentakis(Methylisonitrile)-cobalt(i) perchlorate (MINCOP)
905 (JSmol) -274.6 -143.4 55.6 87.3 Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
906 (JSmol) -427.7 -175.5 12.4 59.0 Chloro-tris(trimethylphosphine)-cobalt(i) (BUTDEZ)
907 (JSmol) -74.7 -76.5 -1285.3 45.1 96.0 Cobalt(ii) chloride (CoCl2)
908 (JSmol) -411.2 -317.5 20.8 81.9 Diaqua-dichloro-bis(urea)-cobalt (AQURCO10)
909 (JSmol) -530.6 -422.8 20.4 96.5 Cobalt(ii) chloride hexahydrate (CoCl2 6(H2O))
910 (JSmol) -239.4 -139.1 9.5 90.6 mer-Trichloro-(N-(3-aminopropyl)-1,3-propanediamine)-cobalt(iii) (AMPRCO)
911 (JSmol) -319.3 -220.0 6.4 74.0 (+-)cis-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride monohydrate (CLECOC01)
912 (JSmol) -498.4 -369.1 19.9 14.1 D,L-tris(Ethylenediamine)-cobalt(iii) trichloride trihydrate (COTENC01)
913 (JSmol) -449.8 -326.8 27.2 75.4 trans-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride hydrochloride dihydrate (ETDCOH02)
914 (JSmol) -211.1 -206.7 45.1 39.7 Potassium tetracarbonyl-cobalt (FUBZAD)
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)
917 (JSmol) -147.6 -7058.9 9.5 92.9 Cobalt(iii) sesquioxide (Co2O3) (high spin) (ICSD 1300629)
918 (JSmol) -152.6 -22973.2 10.4 94.9 Cobalt(iii) sesquioxide (Co2O3) (low spin) (ICSD 1300628)
919 (JSmol) -589.0 -568.1 11.2 68.2 Diaqua-15-crown-5-cobalt tetrachloro-cobalt monohydrate (VOMWUP)
920 (JSmol) -213.0 -199.6 -7096.3 24.6 93.1 Cobalt oxide (Co3O4) (ICSD 28158)
995 (JSmol) -432.7 -420.9 30.0 64.2 (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
1068 (JSmol) -529.7 -393.2 7.2 15.4 tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
1069 (JSmol) -157.1 -57.5 22.2 38.5 Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
1077 (JSmol) -888.2 -3466.1 45.7 92.9 Erythrite (Co3(AsO4)2 8(H2O))
1147 (JSmol) -52.8 -54.6 -769.9 29.9 96.9 Cobalt(ii) bromide (CoBr2)
1175 (JSmol) -62.1 -137.1 22.3 79.2 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)
1656 (JSmol) -22.2 -233.2 19.6 96.3 Cobalt(ii) diiodide (CoI2) (ICSD 557169)
1657 (JSmol) -96.1 45.8 16.0 87.8 Carbonyl-(cyclopentadienyl)-di-iodo-cobalt(iii) (MULJIM)
1658 (JSmol) -137.0 -94.9 22.1 92.6 Ammonium trans-di-iodo-bis(glyoximato-N,N')-cobalt(iii) (KIDRIY)
1659 (JSmol) -362.2 -94.8 10.8 83.1 Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
2288 (JSmol) -864.9 -681.7 11.4 16.0 bis(tris(Ethylenediamine)-cobalt(iii)) catena(bis(mu-2-chloro)-heptachloro-di-lead(ii)) chloride trihydrate (ENCOPB)