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Atomic Reference Data
for Electronic Structure Calculations

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Thallium

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81   Tl   [Xe] 4f14 5d10 6s2 6p1
Energy   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
-2827.567761		 -3118.843552 -3124.788495
2s -474.953368 -474.951885
-474.951826		 -555.478486 -556.946663
2p -457.255971 -457.254530
-457.254386		 -533.514894
-458.641552		 -479.788540
3s -112.522180 -112.520736
-112.520610		 -132.644608 -133.011513
3p -104.099296 -104.097865
-104.097714		 -122.692637
-106.028502		 -110.763693
3d -88.328299 -88.326854
-88.326729		 -89.557020
-85.977378		 -87.645109
4s -24.471512 -24.470130
-24.469893		 -29.572735 -29.657947
4p -20.797078 -20.795703
-20.795452		 -25.276689
-21.213802		 -22.350133
4d -14.008848 -14.007478
-14.007217		 -14.182239
-13.420259		 -13.763137
4f -4.835747 -4.834391
-4.834105		 -4.299954
-4.130971		 -4.219783
5s -3.811512 -3.810344
-3.809741		 -4.786760 -4.801548
5p -2.598730 -2.597651
-2.596882		 -3.336840
-2.593223		 -2.794757
5d -0.674544 -0.674500
-0.671683		 -0.623914
-0.542873		 -0.576123
6s -0.285020 -0.291740
-0.275036		 -0.358491 -0.359528
6p -0.101507 -0.108799
-0.090857		 -0.124086
-0.084677		 -0.094650


81   Tl+   [Xe] 4f14 5d10 6s2
Energy   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
-2827.835307		 -3119.117072 -3125.060351
2s -475.218422 -475.218422
-475.218422		 -555.750848 -557.217492
2p -457.521139 -457.521139
-457.521139		 -533.787488
-458.914002		 -480.059487
3s -112.787142 -112.787142
-112.787142		 -132.916883 -133.282279
3p -104.364276 -104.364276
-104.364276		 -122.964937
-106.300791		 -111.034476
3d -88.593240 -88.593240
-88.593240		 -89.829232
-86.249591		 -87.915818
4s -24.736426 -24.736426
-24.736426		 -29.845007 -29.928712
4p -21.061992 -21.061992
-21.061992		 -25.548965
-21.486077		 -22.620901
4d -14.273746 -14.273746
-14.273746		 -14.454491
-13.692510		 -14.033883
4f -5.100632 -5.100632
-5.100632		 -4.572204
-4.403221		 -4.490529
5s -4.076394 -4.076394
-4.076394		 -5.059162 -5.072431
5p -2.863658 -2.863658
-2.863658		 -3.609391
-2.865974		 -3.065925
5d -0.938401 -0.938401
-0.938401		 -0.895707
-0.814224		 -0.846230
6s -0.522606 -0.522606
-0.522606		 -0.611066 -0.611153
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