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Atomic Reference Data for Electronic Structure Calculations, Bismuth

Bismuth

Key to notation
83 Bi [Xe] 4f14 5d10 6s2 6p3
EnergyLDALSDRLDAScRLDA
Etot =-20090.414449-20090.453943-21523.568903-21473.928782
Ekin =20083.99952220084.04930225072.41118324271.188070
Ecoul =7989.9994587990.6176978285.3705148250.008963
Eenuc =-47803.484105-47804.141155-54541.343838-53656.421789
Exc =-360.929324-360.979787-340.006762-338.704027
1s-2975.550959-2975.543735
-2975.542382
-3302.086274-3308.767700
2s-502.950758-502.943206
-502.942647
-593.426961-595.093629
2p-484.716359-484.708988
-484.708043
-570.461192
-486.404040
-509.853412
3s-120.613998-120.606635
-120.605837
-143.308860-143.733840
3p-111.883393-111.876088
-111.875166
-132.886196
-114.043678
-119.340536
3d-95.532476-95.525117
-95.524284
-96.921082
-92.902698
-94.780745
4s-27.070340-27.063374
-27.061927
-32.859470-32.963243
4p-23.218641-23.211718
-23.210188
-28.318752
-23.663146
-24.955275
4d-16.084817-16.077931
-16.076332
-16.257998
-15.384422
-15.782515
4f-6.382744-6.375924
-6.374212
-5.728200
-5.526535
-5.638061
5s-4.611934-4.606612
-4.602514
-5.758438-5.780180
5p-3.293637-3.288694
-3.283907
-4.176012
-3.270574
-3.517451
5d-1.139408-1.137372
-1.126794
-1.063136
-0.952668
-1.001713
6s-0.426129-0.443921
-0.391121
-0.536882-0.539987
6p-0.180198-0.198520
-0.145543
-0.228107
-0.156444
-0.175191
83 Bi+ [Xe] 4f14 5d10 6s2 6p2
EnergyLDALSDRLDAScRLDA
Etot =-20090.112070-20090.133387-21523.264151-21473.629506
Ekin =20083.71784820083.74472825072.11057924270.914141
Ecoul =7965.6976197965.9368788260.4954058225.231983
Eenuc =-47778.832411-47779.093930-54516.099651-53631.306294
Exc =-360.695126-360.721063-339.770485-338.469336
1s-2975.848322-2975.845728
-2975.844648
-3302.390801-3309.070755
2s-503.247222-503.244341
-503.243893
-593.730268-595.395659
2p-485.012951-485.010219
-485.009462
-570.764739
-486.707425
-510.155556
3s-120.910218-120.907473
-120.906835
-143.611889-144.035631
3p-112.179641-112.176943
-112.176205
-133.189263
-114.346713
-119.642341
3d-95.828713-95.825974
-95.825306
-97.224078
-93.205686
-95.082503
4s-27.366348-27.363906
-27.362748
-33.162333-33.264876
4p-23.514648-23.512239
-23.511015
-28.621619-25.256891
4d-16.380804-16.378424
-16.377146
-16.560808
-15.687222
-16.084093
4f-6.678701-6.676372
-6.675003
-6.030968
-5.829296
-5.939600
5s-4.907088-4.905900
-4.902616
-6.060710-6.081233
5p-3.588638-3.587748
-3.583905
-4.478231
-3.572664
-3.818372
5d-1.433137-1.434526
-1.426094
-1.363866
-1.253006
-1.301118
6s-0.695853-0.712523
-0.671020
-0.819687-0.822364
6p-0.430506-0.447749
-0.404726
-0.493083
-0.407248
-0.430169

 

Created October 15, 2015, Updated April 21, 2017