Key to notation
28      Ni      [Ar] 3d^8 4s^2 

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 28 Ni+ [Ar] 3d^9
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 4s
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