Key to notation
41 Nb [Kr] 4d^4 5s^1
LDA LSD RLDA ScRLDA
Etot = -3751.196175 -3751.295618 -3811.664288 -3811.171973
Ekin = 3748.496570 3748.618193 3935.847422 3914.455159
Ecoul = 1551.501122 1552.282731 1568.219778 1566.800053
Eenuc = -8938.494135 -8939.372358 -9205.483401 -9182.333202
Exc = -112.699732 -112.824183 -110.248086 -110.093984
1s -673.762530 -673.741646 -687.191097 -687.522675
-673.741181
2s -92.740860 -92.726356 -96.226588 -96.289740
-92.713949
2p -85.272175 -85.256149 -88.453826 -86.134636
-85.246685 -84.962401
3s -15.393727 -15.378027 -16.039232 -16.048696
-15.368982
3p -12.552855 -12.537552 -13.093643 -12.714637
-12.527684 -12.527057
3d -7.339839 -7.326132 -7.283619 -7.225107
-7.312987 -7.177660
4s -2.036693 -2.051164 -2.141743 -2.142766
-1.980783
4p -1.250049 -1.267414 -1.323242 -1.270420
-1.190799 -1.245148
4d -0.125252 -0.147771 -0.121738 -0.118240
-0.062430 -0.116008
5s -0.144272 -0.160853 -0.153573 -0.153585
-0.097818
41 Nb+ [Kr] 4d^4
LDA LSD RLDA ScRLDA
Etot = -3750.954755 -3751.036938 -3811.411080 -3810.918785
Ekin = 3748.269504 3748.367646 3935.583647 3914.203598
Ecoul = 1542.005845 1542.552647 1558.609849 1557.189555
Eenuc = -8928.663931 -8929.288689 -9195.493465 -9172.354833
Exc = -112.566173 -112.668541 -110.111111 -109.957105
1s -673.998766 -673.983456 -687.430842 -687.762273
-673.983647
2s -92.973734 -92.965082 -96.462317 -96.525464
-92.952210
2p -85.505310 -85.495051 -88.689873 -86.370618
-85.485336 -85.198370
3s -15.627561 -15.617537 -16.275865 -16.285357
-15.608590
3p -12.786667 -12.777058 -13.330246 -12.951278
-12.767245 -12.763675
3d -7.573371 -7.565454 -7.519927 -7.461450
-7.552119 -7.413977
4s -2.272741 -2.294127 -2.380431 -2.381491
-2.221396
4p -1.486913 -1.511094 -1.562794 -1.510150
-1.432504 -1.484905
4d -0.355807 -0.382983 -0.354849 -0.351125
-0.300046 -0.348672
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