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Atomic Reference Data for Electronic Structure Calculations, Nickel
Nickel (Key to notation)
28 Ni [Ar] 3d8 4s2
| Energy | 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 -297.865844 | -300.241219 | -300.315938 |
| 2s | -35.312112 | -35.329050 -35.284388 | -35.921659 | -35.933326 |
| 2p | -30.868027 | -30.879713 -30.845799 | -31.402521 -30.764233 | -30.985530 |
| 3s | -3.950717 | -3.986475 -3.906250 | -4.050516 | -4.051564 |
| 3p | -2.594158 | -2.629164 -2.550724 | -2.669888 -2.588576 | -2.615945 |
| 3d | -0.348699 | -0.380190 -0.310390 | -0.342215 -0.333378 | -0.336911 |
| 4s | -0.210764 | -0.216552 -0.204523 | -0.214945 | -0.214964 |
28 Ni+ [Ar] 3d9
| Energy | 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 -297.985081 | -300.367667 | -300.441924 |
| 2s | -35.396991 | -35.406126 -35.385237 | -36.016162 | -36.027724 |
| 2p | -30.956063 | -30.962703 -30.946856 | -31.500331 -30.861715 | -31.082994 |
| 3s | -4.065948 | -4.083852 -4.045854 | -4.173605 | -4.174635 |
| 3p | -2.714461 | -2.731972 -2.694825 | -2.797813 -2.717784 | -2.744706 |
| 3d | -0.492001 | -0.507344 -0.474958 | -0.493990 -0.485818 | -0.489076 |
Created October 15, 2015, Updated August 15, 2025