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Atomic Reference Data for Electronic Structure Calculations, Nickel

Nickel

Key to notation
28 Ni [Ar] 3d8 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1505.580197-1505.615106-1516.846867-1516.805505
Ekin =1503.8733321503.9116711538.2107901534.719054
Ecoul =646.833302646.926967650.193085649.913565
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
EnergyLDALSDRLDAScRLDA
Etot =-1505.361942-1505.370040-1516.608061-1516.566697
Ekin =1503.6621741503.6710831537.9377411534.466250
Ecoul =643.545837643.570145646.658431646.381167
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 April 19, 2017