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 34 Nickel-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 8.63 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 39.82 kcal/mol, for 10 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   986  (JSmol)              -117.6     -109.1       39.6   20.5   ((2S,3S)-1,4-Dimethoxy-2,3-bis((salicylidene)amino)butane)-nickel(ii) (QAPDOB)
   987  (JSmol)                87.2       71.3       25.6   49.0   Diphenylacetylene bis(cyclopentadienyl nickel) (DPAPNI)
   988  (JSmol)              -136.1     -487.9       18.4   20.0   Hexa-ammine-nickel(ii) bis(trinitromethanide) (XIRNUI)
   989  (JSmol)     0.0         2.7        7.6       28.1   85.1   Nickel (Ni) (ICSD 64989) fcc
   990  (JSmol)     0.0         4.8       11.3       25.9   63.7   Nickel (Ni) (ICSD 76668) hcp
   991  (JSmol)               -67.0       -2.4       52.8   42.6   Nickel oxide (NiO) (ICSD 76669)
   992  (JSmol)  -156.7      -126.1      -90.9       42.8    8.9   Nickel(ii) fluoride (NiF2)
   993  (JSmol)  -126.6      -135.1      -87.8       31.4   28.5   Nickel(ii) hydroxide (Ni(OH)2) (ICSD 28101)
   994  (JSmol)                 9.2      -13.5       57.2   87.9   bis((mu-2-Carbonyl)-(cyclopentadienyl)-nickel) (CBCNIB)
   995  (JSmol)               -27.5      -72.8       58.7   69.4   bis(Hydrogen dimethylglyoximato)-nickel (NIMGLO12)
   996  (JSmol)                32.4       28.8       47.0   89.6   bis(Pentadienyl)-di-nickel (PDYDNI)
   997  (JSmol)              -690.7     -744.3       12.8   22.9   Nitrosyl-tris(trimethylphosphine)-nickel(0) hexafluorophosphate (FINJAN)
   998  (JSmol)               -26.7       11.3       26.3   53.8   Ammine-(salicylaldehyde thiosemicarbazonato)-nickel(ii) (AMSCNI11)
   999  (JSmol)  -208.6      -185.9     -169.1       31.1   45.0   Nickel(ii) sulfate (NiSO4) (ICSD 33737)
  1000  (JSmol)  -711.3      -706.5     -626.7       27.2   36.4   Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
  1001  (JSmol)                49.2       51.1       46.5   82.9   tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
  1002  (JSmol)               -35.0      -38.4       16.4   48.2   pi-Allyl-di(thiourea) nickel(ii) chloride (ALTUNI10)
  1003  (JSmol)   -73.0       -72.4      -67.4       46.2   36.5   Nickel(ii) chloride (NiCl2)
  1004  (JSmol)              -177.7     -235.4       17.4   14.3   bis(bis(2-Aminoethyl)amine)-nickel(ii) dichloride monohydrate (AEAMNI10)
  1005  (JSmol)              -143.6     -124.6       17.1   18.2   Tetramethylammonium nickel(ii) trichloride (TMANIC)
  1006  (JSmol)              -193.8     -157.6       12.1   12.5   bis(Tetramethylammonium) tetrachloro-nickel (TMACNI03)
  1007  (JSmol)              -123.7     -109.1       24.3   16.7   bis(4-Chloropyridinium) tetrachlorido-nickelate(ii) (KIWGED)
  1008  (JSmol)              -160.8     -193.1       22.0   27.9   Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
  1009  (JSmol)              -701.8     -629.7       32.6   21.5   Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
  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)
  1012  (JSmol)              -292.6     -306.7       31.2   36.4   mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
  1013  (JSmol)               206.8      147.1       39.0   63.9   (mu-3-Ethylidyne)-tris((cyclopentadienyl)-nickel) (GINJIW)
  1143  (JSmol)              -831.7     -653.6       27.5   65.8   Annabergite (Ni3(AsO4)2 8(H2O))
  1214  (JSmol)   -50.7       -47.7      -69.5       31.3    8.4   Nickel(ii) bromide (NiBr2)
  1242  (JSmol)              -131.7     -111.4       31.6   31.6   bis(N,N,N',N'-Tetramethylguanidinium) tetrabromo-nickel (CEPXIF)
  1719  (JSmol)              -113.5     -162.8       16.4   12.6   Iodo-bis(ethylenediamine)-aqua-nickel(ii) iodide (IENANI)
  1723  (JSmol)   -18.7       -18.2      -59.1       19.9   30.1   Nickel(ii) iodide (NiI2)
  2089  (JSmol)  -269.7      -261.6     -183.9       15.0   59.3   Nickel(ii) tungstate (NiWO4) (ICSD 15852)