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Atomic Reference Data for Electronic Structure Calculations, Cobalt

Cobalt

Key to notation
27 Co [Ar] 3d7 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1380.091264-1380.167299-1389.695823-1389.663179
Ekin =1378.4688191378.5527111407.7106901404.758937
Ecoul =589.169216589.395030592.105098591.861977
Eenuc =-3291.260194-3291.553847-3333.731437-3330.539729
Exc =-56.469106-56.561193-55.780174-55.744364
1s-275.616639-275.605654
-275.604880
-277.615154-277.680432
2s-32.379758-32.397669
-32.335690
-32.891432-32.901499
2p-28.152095-28.162856
-28.115711
-28.598003
-28.056780
-28.244979
3s-3.651812-3.699797
-3.582479
-3.734790-3.735699
3p-2.388285-2.435284
-2.320662
-2.450567
-2.382256
-2.405324
3d-0.322368-0.364720
-0.263433
-0.316173
-0.309066
-0.311902
4s-0.204497-0.213378
-0.194252
-0.208137-0.208156
27 Co+ [Ar] 3d8
EnergyLDALSDRLDAScRLDA
Etot =-1379.865190-1379.896444-1389.451666-1389.419023
Ekin =1378.2496611378.2842111407.4371501404.503249
Ecoul =586.054266586.158076588.779130588.537950
Eenuc =-3287.629441-3287.760605-3329.825475-3326.653268
Exc =-56.539675-56.578126-55.842471-55.806954
1s-275.731215-275.726385
-275.726041
-277.739480-277.804337
2s-32.463543-32.477124
-32.438728
-32.983798-32.993772
2p-28.239018-28.248089
-28.218914
-28.693644
-28.152118
-28.340306
3s-3.765839-3.797895
-3.724264
-3.855739-3.856636
3p-2.507576-2.538937
-2.466985
-2.576562
-2.509418
-2.532085
3d-0.464776-0.492321
-0.429837
-0.466055
-0.459523
-0.462127

 

Created October 15, 2015, Updated April 19, 2017