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Atomic Reference Data for Electronic Structure Calculations, Vanadium

Vanadium

Key to notation
23 V [Ar] 3d3 4s2
EnergyLDALSDRLDAScRLDA
Etot =-941.678904-941.742204-946.412584-946.401188
Ekin =940.377057940.448753954.735363953.333535
Ecoul =395.162964395.485129396.792977396.662692
Eenuc =-2234.347114-2234.721054-2255.484723-2253.961805
Exc =-42.871811-42.955032-42.456201-42.435610
1s-195.224014-195.206982
-195.206912
-196.153745-196.189602
2s-21.815346-21.815866
-21.776288
-22.047319-22.052509
2p-18.435189-18.431423
-18.400931
-18.630785
-18.371462
-18.462667
3s-2.526904-2.560189
-2.461068
-2.561732-2.562193
3p-1.610516-1.643439
-1.546264
-1.634933
-1.604137
-1.614658
3d-0.204634-0.234462
-0.150389
-0.200001
-0.197563
-0.198511
4s-0.175968-0.186280
-0.161125
-0.177823-0.177839
23 V+ [Ar] 3d4
EnergyLDALSDRLDAScRLDA
Etot =-941.419461-941.523838-946.143212-946.131821
Ekin =940.123532940.242989954.452151953.060225
Ecoul =392.744048393.304524394.267929394.138699
Eenuc =-2231.379982-2232.026429-2252.376428-2250.864289
Exc =-42.907059-43.044921-42.486864-42.466456
1s-195.334509-195.305623
-195.306005
-196.270189-196.305777
2s-21.894893-21.886900
-21.840927
-22.132148-22.137286
2p-18.517795-18.504753
-18.469465
-18.718753
-18.459216
-18.550428
3s-2.634074-2.665743
-2.546454
-2.672886-2.673353
3p-1.723874-1.755464
-1.637791
-1.752119
-1.722068
-1.732345
3d-0.342206-0.371650
-0.267381
-0.341804
-0.339639
-0.340491

 

Created October 15, 2015, Updated April 14, 2017