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 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: 22.78 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 2856.05 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
948 (JSmol) 41.9 53.1 11.1 92.6 (Cyclopentadienyl)-(o-phenylene-diamino)-cobalt (CAFJEY)
949 (JSmol) -134.6 -95.9 13.3 94.5 (Cyclopentadienyl-carboxylic acid)-(cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
950 (JSmol) -135.7 -96.3 14.8 87.5 (h5-Cyclopentadienyl-carboxylic acid)-(h5-cyclopentadienyl-carboxylato)-cobalt(iii) (BOHRAR)
951 (JSmol) -156.8 -180.7 19.9 70.0 Bisacetylacetonato-cobalt(ii) (LIYLIO)
952 (JSmol) 0.0 -11.2 -.- 1.3 -.- Cobalt (Co) (ICSD 44989) fcc
953 (JSmol) 0.0 -20.6 -.- 34.0 -.- Cobalt (Co) (ICSD 76942) hcp
954 (JSmol) -170.4 -121.6 -.- 43.0 -.- Cobalt carbonate(CoCO3) (ICSD 52377)
955 (JSmol) -333.6 -340.1 27.6 69.0 Cobalt diformate dihydrate (Co(HCO2)2(H2O)2) (ICSD 109960)
956 (JSmol) -56.8 -67.7 -.- 26.2 -.- Cobalt oxide (CoO) (ICSD 9865)
957 (JSmol) -100.5 -80.9 -6200.5 25.9 95.5 Cobalt(ii) dinitrate (Co(NO3)2) (ICSD 412004)
958 (JSmol) -128.3 -162.8 -.- 37.0 -.- Cobalt(ii) hydroxide (Co(OH)2)) (ICSD 88940)
959 (JSmol) -93.4 14.7 17.6 50.6 Hexamminecobalt(iii) hexacyanocobaltate(iii) (Co(NH3)6 Co(CN)6) (ICSD 2560)
960 (JSmol) -223.5 -369.8 28.0 95.9 Lithium tetracarbonyl-cobalt (FUBYUW)
961 (JSmol) 65.2 49.4 27.3 88.6 bis(Cyclopentadienyl)-cobalt (DCYPCO)
962 (JSmol) 55.0 -79.2 23.6 87.7 bis(Pentamethyl-cyclopentadienyl)-di-cobalt (VOGKEH)
963 (JSmol) -104.9 -18.6 18.3 73.6 bis(diethylenetriamine)-cobalt(iii) hexacyano-cobalt(iii) dihydrate (WEQBIE)
964 (JSmol) -367.7 -394.8 18.2 39.6 tris(Glycinato-N,O)-cobalt(iii) (SEZMEQ)
965 (JSmol) -165.4 -.- 54.1 -.- Cobalt(ii) difluoride (CoF2) (ICSD 73460)
966 (JSmol) -216.3 132272.3 10.9 -.- Cobalt(iii) fluoride (CoF3)
967 (JSmol) -214.1 -357.9 46.2 94.4 Sodium tetracarbonyl-cobalt (FUBYOQ)
968 (JSmol) -206.7 -27.9 10.4 94.7 bis((Cyclopentadienyl)-(dimethylphosphido)-cobalt) (DAFZAL)
969 (JSmol) -490.7 -422.2 10.8 42.9 Decamethyl-cobaltocenium hexafluorophosphate (DIMJIS01)
970 (JSmol) -212.3 -224.1 -.- 26.2 -.- Cobalt(ii) sulfate (CoSO4) (ICSD 33736)
971 (JSmol) 55.3 93.6 27.4 91.0 Cyclopentadienyl-disulfur-dinitride-cobalt (BEMGIJ01)
972 (JSmol) -77.8 94.9 33.7 54.0 pentakis(Methylisonitrile)-cobalt(i) perchlorate (MINCOP)
973 (JSmol) -274.6 -118.0 55.6 87.3 Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
974 (JSmol) -419.1 -155.4 14.1 77.6 Chloro-tris(trimethylphosphine)-cobalt(i) (BUTDEZ)
975 (JSmol) -74.7 -75.6 -.- 46.6 -.- Cobalt(ii) chloride (CoCl2)
976 (JSmol) -529.8 -410.5 20.8 97.6 Cobalt(ii) chloride hexahydrate (CoCl2 6(H2O))
977 (JSmol) -418.3 -311.8 21.0 82.2 Diaqua-dichloro-bis(urea)-cobalt (AQURCO10)
978 (JSmol) -338.0 -207.9 12.9 74.1 (+-)cis-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride monohydrate (CLECOC01)
979 (JSmol) -511.6 -396.8 20.5 15.8 D,L-tris(Ethylenediamine)-cobalt(iii) trichloride trihydrate (COTENC01)
980 (JSmol) -240.4 -131.1 10.1 92.1 mer-Trichloro-(N-(3-aminopropyl)-1,3-propanediamine)-cobalt(iii) (AMPRCO)
981 (JSmol) -448.9 -312.9 27.3 75.9 trans-Dichloro-bis(ethylenediamine)-cobalt(iii) chloride hydrochloride dihydrate (ETDCOH02)
982 (JSmol) -212.4 -509.0 48.2 96.9 Potassium tetracarbonyl-cobalt (FUBZAD)
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)
985 (JSmol) -171.6 -.- 47.2 -.- Cobalt(iii) sesquioxide (Co2O3) (high spin) (ICSD 1300629)
986 (JSmol) -158.1 -.- 21.2 -.- Cobalt(iii) sesquioxide (Co2O3) (low spin) (ICSD 1300628)
987 (JSmol) -610.1 -701.9 19.4 76.8 Diaqua-15-crown-5-cobalt tetrachloro-cobalt monohydrate (VOMWUP)
988 (JSmol) -213.0 -206.4 -2479.3 24.5 93.3 Cobalt oxide (Co3O4) (ICSD 28158)
1064 (JSmol) -438.0 -417.8 33.4 67.3 (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
1137 (JSmol) -532.7 -473.8 9.1 13.1 tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
1138 (JSmol) -155.2 -52.8 20.5 39.2 Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
1146 (JSmol) -956.5 -.- 57.8 -.- Erythrite (Co3(AsO4)2 8(H2O))
1217 (JSmol) -52.8 -54.8 -.- 25.1 -.- Cobalt(ii) bromide (CoBr2)
1245 (JSmol) -60.0 -148.4 39.4 79.2 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)
1718 (JSmol) -139.0 -98.2 23.5 92.8 Ammonium trans-di-iodo-bis(glyoximato-N,N')-cobalt(iii) (KIDRIY)
1721 (JSmol) -96.9 37.4 15.3 88.8 Carbonyl-(cyclopentadienyl)-di-iodo-cobalt(iii) (MULJIM)
1722 (JSmol) -22.2 -224.0 11.3 -.- Cobalt(ii) diiodide (CoI2) (ICSD 557169)
1723 (JSmol) -366.9 -72.1 9.2 83.2 Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
2364 (JSmol) -870.8 -693.6 15.9 17.3 bis(tris(Ethylenediamine)-cobalt(iii)) catena(bis(mu-2-chloro)-heptachloro-di-lead(ii)) chloride trihydrate (ENCOPB)