Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Nickel; Ni  [Ar] 3d8 4s2
LDA LSD RLDA ScRLDA
Etot -1505.580197 -1505.615106 -1516.846867 -1516.805505
Ekin 1503.873332 1503.911671 1538.210790 1534.719054
Ecoul 646.833302 646.926967 650.193085 649.913565
Eenuc -3596.066045 -3596.191094 -3645.802520 -3642.030376
Exc -60.220786 -60.262650 -59.448222 -59.407749
1s -297.870824 -297.866475 -300.241219 -300.315938
-297.865844
2s -35.312112 -35.329050 -35.921659 -35.933326
-35.284388
2p -30.868027 -30.879713 -31.402521 -30.985530
-30.845799 -30.764233
3s -3.950717 -3.986475 -4.050516 -4.051564
-3.906250
3p -2.594158 -2.629164 -2.669888 -2.615945
-2.550724 -2.588576
3d -0.348699 -0.380190 -0.342215 -0.336911
-0.310390 -0.333378
4s -0.210764 -0.216552 -0.214945 -0.214964
-0.204523
Nickel; Ni+  [Ar] 3d9
LDA LSD RLDA ScRLDA
Etot -1505.361942 -1505.370040 -1516.608061 -1516.566697
Ekin 1503.662174 1503.671083 1537.937741 1534.466250
Ecoul 643.545837 643.570145 646.658431 646.381167
Eenuc -3592.269284 -3592.300741 -3641.685559 -3637.935589
Exc -60.300669 -60.310526 -59.518674 -59.478525
1s -297.986355 -297.985314 -300.367667 -300.441924
-297.985081
2s -35.396991 -35.406126 -36.016162 -36.027724
-35.385237
2p -30.956063 -30.962703 -31.500331 -31.082994
-30.946856 -30.861715
3s -4.065948 -4.083852 -4.173605 -4.174635
-4.045854
3p -2.714461 -2.731972 -2.797813 -2.744706
-2.694825 -2.717784
3d -0.492001 -0.507344 -0.493990 -0.489076
-0.474958 -0.485818