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Atomic Reference Data for Electronic Structure Calculations, Uranium

Uranium

Key to notation
92 U [Rn] 5f3 6d1 7s2
EnergyLDALSDRLDAScRLDA
Etot =-25658.417889-25658.474515-28001.132325-27899.641656
Ekin =25651.23118425651.29511434199.39228332712.794654
Ecoul =9991.5941789992.12171910455.16424710394.448135
Eenuc =-60876.210623-60876.791725-72259.684711-70612.383890
Exc =-425.032628-425.099623-396.004144-394.500555
1s-3689.355141-3689.348736
-3689.348752
-4223.419021-4234.557545
2s-639.778728-639.773150
-639.771224
-789.489782-792.373880
2p-619.108550-619.102646
-619.101401
-761.374476
-622.848095
-659.140870
3s-161.118073-161.118493
-161.104628
-199.429806-200.210831
3p-150.978980-150.978905
-150.966024
-186.663713
-154.701027
-163.188263
3d-131.977358-131.975819
-131.965827
-134.541180
-128.016657
-131.090673
4s-40.528084-40.525805
-40.517810
-50.788948-51.001789
4p-35.853321-35.851213
-35.842871
-45.037171
-36.688610
-38.892032
4d-27.123212-27.121607
-27.112235
-27.529306
-25.985429
-26.705640
4f-15.027460-15.027524
-15.014744
-13.889514
-13.485470
-13.729240
5s-8.824089-8.844331
-8.790934
-11.295587-11.350493
5p-7.018092-7.039793
-6.983416
-9.057964
-7.069296
-7.590528
5d-3.866175-3.890848
-3.828446
-3.797416
-3.501217
-3.638317
5f-0.366543-0.393347
-0.327947
-0.146788
-0.116047
-0.133390
6s-1.325976-1.349418
-1.292516
-1.748040-1.757867
6p-0.822538-0.843401
-0.792875
-1.101119
-0.775784
-0.856604
6d-0.143190-0.156101
-0.125558
-0.103041
-0.084802
-0.091405
7s-0.130948-0.136573
-0.123603
-0.160947-0.160828
92 U+ [Rn] 5f3 7s2
EnergyLDALSDRLDAScRLDA
Etot =-25658.153042-25658.198714-28000.926344-27899.436008
Ekin =25650.98805825651.03896534199.32293832712.671085
Ecoul =9964.8997469965.25381910430.31757110369.493390
Eenuc =-60849.267679-60849.664698-72234.786579-70587.325656
Exc =-424.773168-424.826799-395.780275-394.274828
1s-3689.649443-3689.645053
-3689.645072
-4223.691330-4234.831299
2s-640.074421-640.070506
-640.069161
-789.763593-792.648916
2p-619.404248-619.400085
-619.399311
-761.648217
-623.121938
-659.415915
3s-161.412560-161.414712
-161.400998
-199.702290-200.484529
3p-151.273505-151.275169
-151.262435
-186.936274
-154.973479
-163.461950
3d-132.272181-132.272324
-132.262629
-134.813955
-128.289368
-131.364612
4s-40.822208-40.821581
-40.813981
-51.061309-51.275354
4p-36.147450-36.146984
-36.139060
-45.309540
-36.960981
-39.165605
4d-27.417386-27.417393
-27.408499
-27.801714
-26.257833
-26.979247
4f-15.321563-9.139405
-9.086852
-14.161790
-13.757746
-14.002720
5s-9.117639-7.334913
-7.279366
-11.567882-11.623985
5p-7.311657-15.323241
-15.310900
-9.330313
-7.341819
-7.864179
5d-4.159809-4.186019
-4.124634
-4.070365
-3.774286
-3.912510
5f-0.657179-1.634817
-1.587609
-0.417416
-0.386017
-0.404847
6s-1.613582-1.122123
-1.083489
-2.022141-2.033074
6p-1.104612-0.684097
-0.623140
-1.373296
-1.044119
-1.127244
7s-0.330153-0.332744
-0.327184
-0.371570-0.371982

 

Created October 15, 2015, Updated April 24, 2017