|
Atomic: M.A.C. | Reference
|
| 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 | |||