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Atomic Reference Data for Electronic Structure Calculations, Bromine

Bromine

Key to notation
35 Br [Ar] 3d10 4s2 4p5
EnergyLDALSDRLDAScRLDA
Etot =-2570.620700-2570.626651-2600.688476-2600.512192
Ekin =2568.3654272568.3725202660.7471802650.768984
Ecoul =1098.4923051098.5218301107.3150801106.608840
Eenuc =-6149.802515-6149.837853-6282.590113-6271.817272
Exc =-87.675917-87.683149-86.160623-86.072744
1s-480.182643-480.182834
-480.180431
-486.764820-486.941125
2s-61.710022-61.709832
-61.708277
-63.404618-63.435363
2p-55.677960-55.678096
-55.675875
-57.203337
-55.470409
-56.060938
3s-8.409057-8.409763
-8.406555
-8.691849-8.695492
3p-6.298805-6.299711
-6.296097
-6.524625
-6.274331
-6.357818
3d-2.522110-2.523476
-2.518928
-2.487192
-2.447301
-2.464447
4s-0.720066-0.731934
-0.706135
-0.745008-0.745247
4p-0.295334-0.306343
-0.282508
-0.306775
-0.288098
-0.294158
35 Br+ [Ar] 3d10 4s2 4p4
EnergyLDALSDRLDAScRLDA
Etot =-2570.152878-2570.180737-2600.221333-2600.045268
Ekin =2567.9239692567.9571772660.3075022650.329405
Ecoul =1084.5101541084.6240851093.2993971092.592433
Eenuc =-6135.245402-6135.387554-6268.001861-6257.228635
Exc =-87.341600-87.374445-85.826371-85.738471
1s-480.599887-480.598539
-480.593139
-487.182981-487.359281
2s-62.123746-62.121630
-62.118143
-63.819266-63.850018
2p-56.092209-56.090814
-56.085825
-57.618554
-55.885552
-56.476111
3s-8.820428-8.820520
-8.813301
-9.104206-9.107871
3p-6.710104-6.710645
-6.702503
-6.936930
-6.686556
-6.770091
3d-2.932812-2.934365
-2.924105
-2.898800
-2.858865
-2.876052
4s-1.095094-1.119942
-1.061079
-1.122276-1.122575
4p-0.648328-0.672096
-0.615988
-0.662384
-0.640948
-0.647981

 

Created October 15, 2015, Updated April 19, 2017