Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Cobalt; Co  [Ar] 3d7 4s2
LDA LSD RLDA ScRLDA
Etot -1380.091264 -1380.167299 -1389.695823 -1389.663179
Ekin 1378.468819 1378.552711 1407.710690 1404.758937
Ecoul 589.169216 589.395030 592.105098 591.861977
Eenuc -3291.260194 -3291.553847 -3333.731437 -3330.539729
Exc -56.469106 -56.561193 -55.780174 -55.744364
1s -275.616639 -275.605654 -277.615154 -277.680432
-275.604880
2s -32.379758 -32.397669 -32.891432 -32.901499
-32.335690
2p -28.152095 -28.162856 -28.598003 -28.244979
-28.115711 -28.056780
3s -3.651812 -3.699797 -3.734790 -3.735699
-3.582479
3p -2.388285 -2.435284 -2.450567 -2.405324
-2.320662 -2.382256
3d -0.322368 -0.364720 -0.316173 -0.311902
-0.263433 -0.309066
4s -0.204497 -0.213378 -0.208137 -0.208156
-0.194252
Cobalt; Co+  [Ar] 3d8
LDA LSD RLDA ScRLDA
Etot -1379.865190 -1379.896444 -1389.451666 -1389.419023
Ekin 1378.249661 1378.284211 1407.437150 1404.503249
Ecoul 586.054266 586.158076 588.779130 588.537950
Eenuc -3287.629441 -3287.760605 -3329.825475 -3326.653268
Exc -56.539675 -56.578126 -55.842471 -55.806954
1s -275.731215 -275.726385 -277.739480 -277.804337
-275.726041
2s -32.463543 -32.477124 -32.983798 -32.993772
-32.438728
2p -28.239018 -28.248089 -28.693644 -28.340306
-28.218914 -28.152118
3s -3.765839 -3.797895 -3.855739 -3.856636
-3.724264
3p -2.507576 -2.538937 -2.576562 -2.532085
-2.466985 -2.509418
3d -0.464776 -0.492321 -0.466055 -0.462127
-0.429837 -0.459523