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)