Key to notation
75 Re [Xe] 4f^14 5d^5 6s^2
LDA LSD RLDA ScRLDA
Etot = -15780.236024 -15780.360135 -16675.634410 -16650.577607
Ekin = 15774.543959 15774.689191 18790.421644 18337.336418
Ecoul = 6337.535878 6338.503935 6524.706419 6503.419447
Eenuc = -37586.722924 -37587.811500 -41700.558486 -41202.161483
Exc = -305.592936 -305.741761 -290.203987 -289.171990
1s -2407.665572 -2407.651047 -2611.526957 -2615.689247
-2407.650789
2s -397.087707 -397.077881 -453.033221 -454.034449
-397.068254
2p -380.982869 -380.972058 -433.826740 -396.870146
-380.964349 -381.594940
3s -91.149193 -91.137179 -104.920058 -105.159090
-91.132614
3p -83.634578 -83.622550 -96.287771 -88.264454
-83.617973 -84.933989
3d -69.576760 -69.565707 -70.360195 -69.032405
-69.559044 -67.881601
4s -18.454325 -18.445046 -21.863441 -21.914597
-18.436079
4p -15.295495 -15.286513 -18.252810 -16.359352
-15.276965 -15.594105
4d -9.516816 -9.508827 -9.642318 -9.367961
-9.497294 -9.148599
4f -1.925080 -1.920556 -1.623025 -1.575737
-1.902036 -1.530594
5s -2.567348 -2.596129 -3.119929 -3.127489
-2.509082
5p -1.631227 -1.664362 -2.022011 -1.730506
-1.568199 -1.618117
5d -0.258639 -0.295729 -0.226049 -0.205868
-0.195596 -0.193387
6s -0.186859 -0.204682 -0.225224 -0.225105
-0.160962
75 Re+ [Xe] 4f^14 5d^5 6s^1
LDA LSD RLDA ScRLDA
Etot = -15779.936901 -15780.100114 -16675.286178 -16650.229516
Ekin = 15774.262988 15774.457778 18789.963774 18336.941160
Ecoul = 6317.367436 6318.561854 6503.309310 6482.001108
Eenuc = -37566.163035 -37567.525875 -41678.561554 -41180.206025
Exc = -305.404290 -305.593870 -289.997708 -288.965758
1s -2407.937841 -2407.920306 -2611.817040 -2615.979155
-2407.919597
2s -397.358629 -397.346210 -453.320622 -454.322049
-397.336087
2p -381.253867 -381.240416 -434.114336 -397.157800
-381.232259 -381.882354
3s -91.420361 -91.405580 -105.207650 -105.446970
-91.400620
3p -83.905745 -83.890952 -96.575354 -88.552329
-83.885980 -85.221576
3d -69.847814 -69.834056 -70.647596 -69.320107
-69.826964 -68.169015
4s -18.725559 -18.713680 -22.151128 -22.202594
-18.703972
4p -15.566716 -15.555157 -18.540483 -16.647328
-15.544827 -15.881763
4d -9.787986 -9.777486 -9.929898 -9.655848
-9.765065 -9.436170
4f -2.196219 -2.189321 -1.910567 -1.863596
-2.169590 -1.818136
5s -2.838745 -2.866007 -3.407616 -3.415501
-2.774893
5p -1.902751 -1.934495 -2.310034 -2.019037
-1.833043 -1.906368
5d -0.524397 -0.562461 -0.507034 -0.486217
-0.445628 -0.472731
6s -0.415789 -0.441235 -0.475854 -0.475956
-0.357791
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