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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