Key to notation
73 Ta [Xe] 4f^14 5d^3 6s^2
LDA LSD RLDA ScRLDA
Etot = -14795.884202 -14795.927133 -15587.050789 -15566.119096
Ekin = 14790.376452 14790.427630 17436.132224 17045.050226
Ecoul = 5949.357668 5949.841463 6115.300224 6096.568291
Eenuc = -35243.460062 -35243.983782 -38860.520067 -38430.737576
Exc = -292.158260 -292.212445 -277.963169 -277.000037
1s -2275.371387 -2275.364159 -2455.439663 -2459.123938
-2275.364111
2s -372.828724 -372.823593 -422.123743 -423.002342
-372.819329
2p -357.248334 -357.242756 -403.764155 -371.295553
-357.239368 -357.667990
3s -84.658467 -84.652161 -96.728144 -96.934771
-84.650500
3p -77.440942 -77.434649 -88.507489 -81.517705
-77.432947 -78.574886
3d -63.942521 -63.936718 -64.612938 -63.446841
-63.933987 -62.437250
4s -16.713337 -16.708171 -19.688385 -19.731564
-16.704547
4p -13.719810 -13.714777 -16.290270 -14.661077
-13.710894 -13.993863
4d -8.265848 -8.261298 -8.385807 -8.149694
-8.256454 -7.961845
4f -1.199347 -1.197249 -0.962854 -0.924736
-1.187513 -0.889871
5s -2.223807 -2.239385 -2.670878 -2.677212
-2.193862
5p -1.376530 -1.395378 -1.681344 -1.450266
-1.343159 -1.359740
5d -0.182464 -0.205023 -0.153393 -0.139951
-0.147486 -0.131684
6s -0.174814 -0.187477 -0.205411 -0.205362
-0.156886
73 Ta+ [Xe] 4f^14 5d^3 6s^1
LDA LSD RLDA ScRLDA
Etot = -14795.604626 -14795.676273 -15586.732334 -15565.800714
Ekin = 14790.113805 14790.202252 17435.731796 17044.698034
Ecoul = 5930.905342 5931.487901 6095.923416 6077.174654
Eenuc = -35224.638906 -35225.297773 -38840.609418 -38410.858342
Exc = -291.984868 -292.068653 -277.778128 -276.815059
1s -2275.627567 -2275.618975 -2455.709727 -2459.393870
-2275.618502
2s -373.083711 -373.077505 -422.391556 -423.270320
-373.072792
2p -357.503397 -357.496705 -404.032140 -371.563587
-357.492913 -357.935825
3s -84.913551 -84.906036 -96.995952 -97.202817
-84.904043
3p -77.696030 -77.688530 -88.775300 -81.785748
-77.686493 -78.842690
3d -64.197532 -64.190567 -64.880617 -63.714764
-64.187465 -62.704934
4s -16.968447 -16.962258 -19.956228 -19.999661
-16.957981
4p -13.974907 -13.968875 -16.558101 -14.929155
-13.964297 -14.261680
4d -8.520892 -8.515414 -8.653550 -8.417688
-8.509763 -8.229578
4f -2.478665 -2.494715 -1.230491 -1.192629
-2.445031 -1.157502
5s -1.631351 -1.650984 -2.938369 -2.944967
-1.593179
5p -1.454307 -1.451504 -1.949008 -1.718234
-1.440502 -1.627429
5d -0.428771 -0.455319 -0.410390 -0.396079
-0.379836 -0.386755
6s -0.388465 -0.410099 -0.436086 -0.436227
-0.344367
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