Key to notation
40 Zr [Kr] 4d^2 5s^2
LDA LSD RLDA ScRLDA
Etot = -3536.737751 -3536.757227 -3590.981773 -3590.562114
Ekin = 3534.124210 3534.147550 3701.937131 3682.931961
Ecoul = 1464.236106 1464.408352 1479.762803 1478.485579
Eenuc = -8426.900586 -8427.089908 -8666.747028 -8646.186552
Exc = -108.197480 -108.223220 -105.934679 -105.793101
1s -639.292236 -639.287374 -651.299693 -651.600432
-639.287427
2s -87.237062 -87.234936 -90.341290 -90.397890
-87.229321
2p -80.010043 -80.007226 -82.836701 -80.760475
-80.003000 -79.706582
3s -14.230432 -14.227694 -14.787806 -14.796077
-14.223725
3p -11.514415 -11.511865 -11.976640 -11.642923
-11.507511 -11.477238
3d -6.544643 -6.542856 -6.481276 -6.430540
-6.536921 -6.389633
4s -1.918971 -1.931667 -1.998169 -1.999072
-1.897000
4p -1.186597 -1.201029 -1.238365 -1.193806
-1.162960 -1.172340
4d -0.150673 -0.166507 -0.140845 -0.137946
-0.127459 -0.136069
5s -0.162391 -0.171319 -0.168231 -0.168254
-0.150253
40 Zr+ [Kr] 4d^2 5s^1
LDA LSD RLDA ScRLDA
Etot = -3536.475952 -3536.517146 -3590.712330 -3590.292671
Ekin = 3533.878440 3533.930377 3701.667540 3682.670265
Ecoul = 1454.555839 1454.759737 1469.979512 1468.701455
Eenuc = -8416.876136 -8417.125219 -8656.590148 -8636.036682
Exc = -108.034095 -108.082041 -105.769234 -105.627709
1s -639.540293 -639.534657 -651.550783 -651.851439
-639.533975
2s -87.483082 -87.480726 -90.589909 -90.646520
-87.474244
2p -80.256222 -80.253082 -83.085509 -81.009258
-80.248089 -79.955345
3s -14.476636 -14.473699 -15.036594 -15.044895
-14.468623
3p -11.760604 -11.757880 -12.225409 -11.891717
-11.752371 -11.726000
3d -6.790691 -6.788819 -6.729876 -6.679171
-6.781618 -6.638232
4s -2.164511 -2.178506 -2.246301 -2.247241
-2.138998
4p -1.431897 -1.447942 -1.486333 -1.441776
-1.403751 -1.420252
4d -0.386045 -0.406846 -0.378066 -0.374943
-0.350190 -0.372852
5s -0.365257 -0.383850 -0.374812 -0.374868
-0.329925
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