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
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