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 34 Nickel-containing Solids predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 8.67 kcal/mol, for 10 solids
Average unsigned error in PM6 HoF: 47.02 kcal/mol, for 10 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
   921   (JSmol)     0.0         2.6       23.7       28.2   59.5  Nickel (Ni) (ICSD 64989) fcc
   922   (JSmol)     0.0         4.7       15.0       25.8   59.4  Nickel (Ni) (ICSD 76668) hcp
   923   (JSmol)                32.3       27.9       50.8   89.5  bis(Pentadienyl)-di-nickel (PDYDNI)
   924   (JSmol)                89.5       81.2       29.3   49.0  Diphenylacetylene bis(cyclopentadienyl nickel) (DPAPNI)
   925   (JSmol)               -71.3       -0.1       45.9   41.9  Nickel oxide (NiO) (ICSD 76669)
   926   (JSmol)                11.7       -9.7       55.3   87.9  bis((mu-2-Carbonyl)-(cyclopentadienyl)-nickel) (CBCNIB)
   927   (JSmol)  -126.6      -137.1      -72.9       30.5   29.0  Nickel(ii) hydroxide (Ni(OH)2) (ICSD 28101)
   928   (JSmol)              -101.4      -93.4       22.9   20.7  ((2S,3S)-1,4-Dimethoxy-2,3-bis((salicylidene)amino)butane)-nickel(ii) (QAPDOB)
   929   (JSmol)                -7.6      -81.1       57.8   69.9  bis(Hydrogen dimethylglyoximato)-nickel (NIMGLO12)
   930   (JSmol)               -98.3     -173.4        6.4   10.9  Hexa-ammine-nickel(ii) bis(trinitromethanide) (XIRNUI)
   931   (JSmol)  -156.7      -126.9      -87.9       42.8    5.5  Nickel(ii) fluoride (NiF2)
   932   (JSmol)              -689.4     -769.4       16.4   20.3  Nitrosyl-tris(trimethylphosphine)-nickel(0) hexafluorophosphate (FINJAN)
   933   (JSmol)               -10.5      -18.6       17.0   53.5  Ammine-(salicylaldehyde thiosemicarbazonato)-nickel(ii) (AMSCNI11)
   934   (JSmol)  -208.6      -190.4     -162.1       31.9   41.2  Nickel(ii) sulfate (NiSO4) (ICSD 33737)
   935   (JSmol)  -711.3      -706.3     -584.2       23.1   18.2  Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
   936   (JSmol)                49.2       45.6       48.0   82.8  tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
   937   (JSmol)               -17.4      -29.7       21.3   42.8  pi-Allyl-di(thiourea) nickel(ii) chloride (ALTUNI10)
   938   (JSmol)   -73.0       -72.7      -69.9       46.6   35.1  Nickel(ii) chloride (NiCl2)
   939   (JSmol)              -178.7     -213.1       14.3   12.1  bis(bis(2-Aminoethyl)amine)-nickel(ii) dichloride monohydrate (AEAMNI10)
   940   (JSmol)              -143.8     -126.9       15.7   17.3  Tetramethylammonium nickel(ii) trichloride (TMANIC)
   941   (JSmol)              -194.5     -172.2       10.1   11.0  bis(Tetramethylammonium) tetrachloro-nickel (TMACNI03)
   942   (JSmol)              -129.4      -85.6       27.1   16.7  bis(4-Chloropyridinium) tetrachlorido-nickelate(ii) (KIWGED)
   943   (JSmol)              -160.7     -185.2       21.6   26.3  Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
   944   (JSmol)              -695.7     -603.4       30.0   22.7  Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
   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)
   947   (JSmol)              -290.8     -291.7       39.3   36.4  mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
   948   (JSmol)               209.4      157.4       51.2   63.6  (mu-3-Ethylidyne)-tris((cyclopentadienyl)-nickel) (GINJIW)
  1078   (JSmol)              -837.1     -602.3       25.9   57.3  Annabergite (Ni3(AsO4)2 8(H2O))
  1148   (JSmol)   -50.7       -47.6      -65.9       31.2    8.1  Nickel(ii) bromide (NiBr2)
  1176   (JSmol)              -139.9     -130.2       24.7   30.2  bis(N,N,N',N'-Tetramethylguanidinium) tetrabromo-nickel (CEPXIF)
  1660   (JSmol)   -18.7       -21.1      -40.3       19.1    0.2  Nickel(ii) iodide (NiI2)
  1661   (JSmol)              -112.6     -156.6       17.4   14.9  Iodo-bis(ethylenediamine)-aqua-nickel(ii) iodide (IENANI)
  2032   (JSmol)  -269.7      -259.6     -174.1       16.7   59.0  Nickel(ii) tungstate (NiWO4) (ICSD 15852)