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 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: 7.57 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 40.61 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
989 (JSmol) -118.6 -109.1 39.7 19.8 ((2S,3S)-1,4-Dimethoxy-2,3-bis((salicylidene)amino)butane)-nickel(ii) (QAPDOB)
990 (JSmol) 87.3 71.3 25.5 49.1 Diphenylacetylene bis(cyclopentadienyl nickel) (DPAPNI)
991 (JSmol) -152.0 -486.8 18.4 24.4 Hexa-ammine-nickel(ii) bis(trinitromethanide) (XIRNUI)
992 (JSmol) 0.0 2.7 7.3 28.1 85.3 Nickel (Ni) (ICSD 64989) fcc
993 (JSmol) 0.0 4.6 11.2 26.1 63.6 Nickel (Ni) (ICSD 76668) hcp
994 (JSmol) -68.5 -2.5 51.3 42.5 Nickel oxide (NiO) (ICSD 76669)
995 (JSmol) -156.7 -137.9 -90.9 51.1 8.9 Nickel(ii) fluoride (NiF2)
996 (JSmol) -126.6 -135.3 -87.1 31.9 28.1 Nickel(ii) hydroxide (Ni(OH)2) (ICSD 28101)
997 (JSmol) 9.3 -13.5 60.3 87.9 bis((mu-2-Carbonyl)-(cyclopentadienyl)-nickel) (CBCNIB)
998 (JSmol) -26.8 -72.8 57.6 68.7 bis(Hydrogen dimethylglyoximato)-nickel (NIMGLO12)
999 (JSmol) 32.1 28.8 46.9 89.6 bis(Pentadienyl)-di-nickel (PDYDNI)
1000 (JSmol) -690.7 -744.9 12.8 22.5 Nitrosyl-tris(trimethylphosphine)-nickel(0) hexafluorophosphate (FINJAN)
1001 (JSmol) -26.8 1.8 26.5 51.8 Ammine-(salicylaldehyde thiosemicarbazonato)-nickel(ii) (AMSCNI11)
1002 (JSmol) -208.6 -188.0 -169.1 30.9 45.1 Nickel(ii) sulfate (NiSO4) (ICSD 33737)
1003 (JSmol) -711.3 -705.4 -624.0 26.3 36.4 Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
1004 (JSmol) 48.8 50.9 46.6 82.8 tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
1005 (JSmol) -35.0 -38.5 23.0 48.1 pi-Allyl-di(thiourea) nickel(ii) chloride (ALTUNI10)
1006 (JSmol) -73.0 -70.0 -62.6 49.4 37.0 Nickel(ii) chloride (NiCl2)
1007 (JSmol) -179.1 -244.2 17.0 22.9 bis(bis(2-Aminoethyl)amine)-nickel(ii) dichloride monohydrate (AEAMNI10)
1008 (JSmol) -143.8 -124.6 17.0 18.2 Tetramethylammonium nickel(ii) trichloride (TMANIC)
1009 (JSmol) -195.3 -157.7 12.0 12.5 bis(Tetramethylammonium) tetrachloro-nickel (TMACNI03)
1010 (JSmol) -131.9 -109.1 24.7 16.6 bis(4-Chloropyridinium) tetrachlorido-nickelate(ii) (KIWGED)
1011 (JSmol) -161.2 -193.1 22.1 27.9 Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
1012 (JSmol) -699.5 -630.3 32.5 22.3 Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
1013 (JSmol) -274.4 -121.7 26.6 65.1 Nickel chromate (NiCrO4) (ICSD 18116)
1014 (JSmol) -16.0 13.8 10.9 13.7 tris(1,3-Propanediamine) chromium(iii) pentacyanonickelate(ii) dihydrate (CRTNCN01)
1015 (JSmol) -292.6 -306.9 31.4 35.5 mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
1016 (JSmol) 207.0 147.1 40.8 63.9 (mu-3-Ethylidyne)-tris((cyclopentadienyl)-nickel) (GINJIW)
1147 (JSmol) -831.3 -653.0 27.5 65.0 Annabergite (Ni3(AsO4)2 8(H2O))
1218 (JSmol) -50.7 -47.8 -69.5 31.1 8.4 Nickel(ii) bromide (NiBr2)
1246 (JSmol) -132.4 -113.0 31.5 32.9 bis(N,N,N',N'-Tetramethylguanidinium) tetrabromo-nickel (CEPXIF)
1726 (JSmol) -115.6 -161.1 16.5 14.3 Iodo-bis(ethylenediamine)-aqua-nickel(ii) iodide (IENANI)
1730 (JSmol) -18.7 -18.0 -59.1 19.9 30.1 Nickel(ii) iodide (NiI2)
2097 (JSmol) -269.7 -261.9 -183.9 14.3 59.3 Nickel(ii) tungstate (NiWO4) (ICSD 15852)