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Atomic Reference Data for Electronic Structure Calculations, Thallium

Thallium

Key to notation
81 Tl [Xe] 4f14 5d10 6s2 6p1
EnergyLDALSDRLDAScRLDA
Etot =-18956.957627-18956.962102-20235.321930-20193.281797
Ekin =18950.71038818950.71627323360.92935422664.592412
Ecoul =7576.9427247577.0622617840.2280707809.187848
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
EnergyLDALSDRLDAScRLDA
Etot =-18956.753577-18956.753577-20235.119571-20193.083327
Ekin =18950.52327118950.52327123360.74064622664.418286
Ecoul =7555.6545947555.6545947818.3286957787.409121
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

 

Created October 15, 2015, Updated April 21, 2017