Key to notation
42 Mo [Kr] 4d^5 5s^1
LDA LSD RLDA ScRLDA
Etot = -3973.013235 -3973.162595 -4040.261934 -4039.686653
Ekin = 3970.231601 3970.410767 4178.913186 4154.879860
Ecoul = 1638.977454 1640.031844 1657.347402 1655.771331
Eenuc = -9465.024542 -9466.223355 -9761.964341 -9735.947166
Exc = -117.197748 -117.381851 -114.558181 -114.390678
1s -709.232119 -709.204210 -724.196036 -724.561105
-709.203595
2s -98.503638 -98.485127 -102.395073 -102.465419
-98.466584
2p -90.791541 -90.770794 -94.350509 -91.766918
-90.756601 -90.466570
3s -16.681545 -16.661301 -17.414330 -17.425135
-16.647983
3p -13.714810 -13.695132 -14.332590 -13.903673
-13.680616 -13.692056
3d -8.257721 -8.240321 -8.199925 -8.132820
-8.221044 -8.078091
4s -2.234824 -2.255229 -2.359760 -2.360934
-2.158682
4p -1.390050 -1.413391 -1.478879 -1.416266
-1.310620 -1.386469
4d -0.153347 -0.180837 -0.149561 -0.144960
-0.073378 -0.142013
5s -0.147880 -0.165574 -0.158219 -0.158226
-0.095752
42 Mo+ [Kr] 4d^5
LDA LSD RLDA ScRLDA
Etot = -3972.763544 -3972.894262 -4039.998874 -4039.423620
Ekin = 3969.997044 3970.151002 4178.636871 4154.617482
Ecoul = 1628.765501 1629.554413 1646.987758 1645.410813
Eenuc = -9454.470372 -9455.383680 -9751.211671 -9725.207485
Exc = -117.055717 -117.215997 -114.411833 -114.244430
1s -709.479724 -709.457947 -724.447919 -724.812829
-709.458018
2s -98.747758 -98.735658 -102.642730 -102.713076
-98.716603
2p -91.035924 -91.021499 -94.598493 -92.014837
-91.007021 -90.714471
3s -16.926771 -16.912782 -17.663046 -17.673887
-16.899540
3p -13.960011 -13.946609 -14.581276 -14.152407
-13.932123 -13.940761
3d -8.502621 -8.491594 -8.448293 -8.381231
-8.472082 -8.326469
4s -2.482726 -2.510632 -2.611034 -2.612254
-2.411798
4p -1.638788 -1.669536 -1.731048 -1.668646
-1.564870 -1.638878
4d -0.397187 -0.430218 -0.396820 -0.392018
-0.324502 -0.388852
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