|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Vanadium; V [Ar] 3d3 4s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -941.678904 | -941.742204 | -946.412584 | -946.401188 |
| Ekin | 940.377057 | 940.448753 | 954.735363 | 953.333535 |
| Ecoul | 395.162964 | 395.485129 | 396.792977 | 396.662692 |
| Eenuc | -2234.347114 | -2234.721054 | -2255.484723 | -2253.961805 |
| Exc | -42.871811 | -42.955032 | -42.456201 | -42.435610 |
| 1s | -195.224014 | -195.206982 | -196.153745 | -196.189602 |
| -195.206912 | ||||
| 2s | -21.815346 | -21.815866 | -22.047319 | -22.052509 |
| -21.776288 | ||||
| 2p | -18.435189 | -18.431423 | -18.630785 | -18.462667 |
| -18.400931 | -18.371462 | |||
| 3s | -2.526904 | -2.560189 | -2.561732 | -2.562193 |
| -2.461068 | ||||
| 3p | -1.610516 | -1.643439 | -1.634933 | -1.614658 |
| -1.546264 | -1.604137 | |||
| 3d | -0.204634 | -0.234462 | -0.200001 | -0.198511 |
| -0.150389 | -0.197563 | |||
| 4s | -0.175968 | -0.186280 | -0.177823 | -0.177839 |
| -0.161125 | ||||
| Vanadium; V+ [Ar] 3d4 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -941.419461 | -941.523838 | -946.143212 | -946.131821 |
| Ekin | 940.123532 | 940.242989 | 954.452151 | 953.060225 |
| Ecoul | 392.744048 | 393.304524 | 394.267929 | 394.138699 |
| Eenuc | -2231.379982 | -2232.026429 | -2252.376428 | -2250.864289 |
| Exc | -42.907059 | -43.044921 | -42.486864 | -42.466456 |
| 1s | -195.334509 | -195.305623 | -196.270189 | -196.305777 |
| -195.306005 | ||||
| 2s | -21.894893 | -21.886900 | -22.132148 | -22.137286 |
| -21.840927 | ||||
| 2p | -18.517795 | -18.504753 | -18.718753 | -18.550428 |
| -18.469465 | -18.459216 | |||
| 3s | -2.634074 | -2.665743 | -2.672886 | -2.673353 |
| -2.546454 | ||||
| 3p | -1.723874 | -1.755464 | -1.752119 | -1.732345 |
| -1.637791 | -1.722068 | |||
| 3d | -0.342206 | -0.371650 | -0.341804 | -0.340491 |
| -0.267381 | -0.339639 | |||