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Atomic Reference Data for Electronic Structure Calculations, Cobalt
Cobalt (Key to notation)
27 Co [Ar] 3d7 4s2
| Energy | 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 -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
| Energy | 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 -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 September 4, 2024