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Atomic Reference Data for Electronic Structure Calculations, Molybdenum

Molybdenum

Key to notation
42 Mo [Kr] 4d5 5s1
EnergyLDALSDRLDAScRLDA
Etot =-3973.013235-3973.162595-4040.261934-4039.686653
Ekin =3970.2316013970.4107674178.9131864154.879860
Ecoul =1638.9774541640.0318441657.3474021655.771331
Eenuc =-9465.024542-9466.223355-9761.964341-9735.947166
Exc =-117.197748-117.381851-114.558181-114.390678
1s-709.232119-709.204210
-709.203595
-724.196036-724.561105
2s-98.503638-98.485127
-98.466584
-102.395073-102.465419
2p-90.791541-90.770794
-90.756601
-94.350509
-90.466570
-91.766918
3s-16.681545-16.661301
-16.647983
-17.414330-17.425135
3p-13.714810-13.695132
-13.680616
-14.332590
-13.692056
-13.903673
3d-8.257721-8.240321
-8.221044
-8.199925
-8.078091
-8.132820
4s-2.234824-2.255229
-2.158682
-2.359760-2.360934
4p-1.390050-1.413391
-1.310620
-1.478879
-1.386469
-1.416266
4d-0.153347-0.180837
-0.073378
-0.149561
-0.142013
-0.144960
5s-0.147880-0.165574
-0.095752
-0.158219-0.158226
42 Mo+ [Kr] 4d5
EnergyLDALSDRLDAScRLDA
Etot =-3972.763544-3972.894262-4039.998874-4039.423620
Ekin =3969.9970443970.1510024178.6368714154.617482
Ecoul =1628.7655011629.5544131646.9877581645.410813
Eenuc =-9454.470372-9455.383680-9751.211671-9725.207485
Exc =-117.055717-117.215997-114.411833-114.244430
1s-709.479724-709.457947
-709.458018
-724.447919-724.812829
2s-98.747758-98.735658
-98.716603
-102.642730-102.713076
2p-91.035924-91.021499
-91.007021
-94.598493
-90.714471
-92.014837
3s-16.926771-16.912782
-16.899540
-17.663046-17.673887
3p-13.960011-13.946609
-13.932123
-14.581276
-13.940761
-14.152407
3d-8.502621-8.491594
-8.472082
-8.448293
-8.326469
-8.381231
4s-2.482726-2.510632
-2.411798
-2.611034-2.612254
4p-1.638788-1.669536
-1.564870
-1.731048
-1.638878
-1.668646
4d-0.397187-0.430218
-0.324502
-0.396820
-0.388852
-0.392018

 

Created October 15, 2015, Updated April 19, 2017