Key to notation
81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1
LDA LSD RLDA ScRLDA
Etot = -18956.957627 -18956.962102 -20235.321930 -20193.281797
Ekin = 18950.710388 18950.716273 23360.929354 22664.592412
Ecoul = 7576.942724 7577.062261 7840.228070 7809.187848
Eenuc = -45137.454222 -45137.577780 -51108.767135 -50340.584605
Exc = -347.156518 -347.162855 -327.712220 -326.477452
1s -2827.569408 -2827.568015 -3118.843552 -3124.788495
-2827.567761
2s -474.953368 -474.951885 -555.478486 -556.946663
-474.951826
2p -457.255971 -457.254530 -533.514894 -479.788540
-457.254386 -458.641552
3s -112.522180 -112.520736 -132.644608 -133.011513
-112.520610
3p -104.099296 -104.097865 -122.692637 -110.763693
-104.097714 -106.028502
3d -88.328299 -88.326854 -89.557020 -87.645109
-88.326729 -85.977378
4s -24.471512 -24.470130 -29.572735 -29.657947
-24.469893
4p -20.797078 -20.795703 -25.276689 -22.350133
-20.795452 -21.213802
4d -14.008848 -14.007478 -14.182239 -13.763137
-14.007217 -13.420259
4f -4.835747 -4.834391 -4.299954 -4.219783
-4.834105 -4.130971
5s -3.811512 -3.810344 -4.786760 -4.801548
-3.809741
5p -2.598730 -2.597651 -3.336840 -2.794757
-2.596882 -2.593223
5d -0.674544 -0.674500 -0.623914 -0.576123
-0.671683 -0.542873
6s -0.285020 -0.291740 -0.358491 -0.359528
-0.275036
6p -0.101507 -0.108799 -0.124086 -0.094650
-0.090857 -0.084677
81 Tl+ [Xe] 4f^14 5d^10 6s^2
LDA LSD RLDA ScRLDA
Etot = -18956.753577 -18956.753577 -20235.119571 -20193.083327
Ekin = 18950.523271 18950.523271 23360.740646 22664.418286
Ecoul = 7555.654594 7555.654594 7818.328695 7787.409121
Eenuc = -45115.952945 -45115.952945 -51086.656534 -50318.610829
Exc = -346.978498 -346.978498 -327.532378 -326.299905
1s -2827.835307 -2827.835307 -3119.117072 -3125.060351
-2827.835307
2s -475.218422 -475.218422 -555.750848 -557.217492
-475.218422
2p -457.521139 -457.521139 -533.787488 -480.059487
-457.521139 -458.914002
3s -112.787142 -112.787142 -132.916883 -133.282279
-112.787142
3p -104.364276 -104.364276 -122.964937 -111.034476
-104.364276 -106.300791
3d -88.593240 -88.593240 -89.829232 -87.915818
-88.593240 -86.249591
4s -24.736426 -24.736426 -29.845007 -29.928712
-24.736426
4p -21.061992 -21.061992 -25.548965 -22.620901
-21.061992 -21.486077
4d -14.273746 -14.273746 -14.454491 -14.033883
-14.273746 -13.692510
4f -5.100632 -5.100632 -4.572204 -4.490529
-5.100632 -4.403221
5s -4.076394 -4.076394 -5.059162 -5.072431
-4.076394
5p -2.863658 -2.863658 -3.609391 -3.065925
-2.863658 -2.865974
5d -0.938401 -0.938401 -0.895707 -0.846230
-0.938401 -0.814224
6s -0.522606 -0.522606 -0.611066 -0.611153
-0.522606
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