Key to notation
72 Hf [Xe] 4f^14 5d^2 6s^2
LDA LSD RLDA ScRLDA
Etot = -14317.493720 -14317.512212 -15060.404634 -15041.302710
Ekin = 14312.076902 14312.099208 16787.907398 16424.877590
Ecoul = 5760.587419 5760.863500 5916.472097 5898.918562
Eenuc = -34104.629307 -34104.921719 -37492.884612 -37094.128029
Exc = -285.528734 -285.553202 -271.899517 -270.970833
1s -2210.651990 -2210.647881 -2379.706078 -2383.169874
-2210.647883
2s -361.006527 -361.003566 -407.231108 -408.053490
-361.001246
2p -345.687023 -345.683814 -389.282804 -358.879893
-345.681981 -346.023424
3s -81.522812 -81.519107 -92.811947 -93.003809
-81.518395
3p -74.452656 -74.448967 -84.792167 -78.275918
-74.448217 -75.513513
3d -61.231443 -61.228050 -61.853398 -60.762383
-61.226686 -59.818340
4s -15.883625 -15.880492 -18.665176 -18.704710
-15.878749
4p -12.971211 -12.968150 -15.370257 -13.860168
-12.966265 -13.237819
4d -7.676638 -7.673853 -7.797870 -7.578974
-7.671417 -7.405424
4f -0.871574 -0.870538 -0.667584 -0.633577
-0.864620 -0.603343
5s -2.049828 -2.059444 -2.451237 -2.456978
-2.032107
5p -1.246441 -1.258475 -1.513938 -1.309249
-1.226257 -1.228520
5d -0.143805 -0.158945 -0.116709 -0.106303
-0.121844 -0.099969
6s -0.166465 -0.175914 -0.192568 -0.192551
-0.153585
72 Hf+ [Xe] 4f^14 5d^1 6s^2
LDA LSD RLDA ScRLDA
Etot = -14317.200929 -14317.206356 -15060.156251 -15041.054437
Ekin = 14311.808437 14311.814944 16787.771193 16424.699155
Ecoul = 5735.005742 5735.057608 5892.010284 5874.422434
Eenuc = -34078.795080 -34078.852213 -37468.322318 -37069.490020
Exc = -285.220027 -285.226695 -271.615410 -270.686007
1s -2211.013121 -2211.012322 -2380.049629 -2383.514209
-2211.012318
2s -361.370059 -361.369969 -407.577372 -408.400278
-361.368556
2p -346.050516 -346.050277 -389.628918 -359.226633
-346.049158 -346.369669
3s -81.884311 -81.883755 -93.156395 -93.348743
-81.883299
3p -74.814215 -74.813670 -85.136695 -78.620871
-74.813192 -75.857957
3d -61.593482 -61.593118 -62.198314 -61.107747
-61.592272 -60.163204
4s -16.245592 -16.245376 -19.010100 -19.050106
-16.244286
4p -13.333255 -13.333084 -15.715255 -14.205790
-13.331906 -13.583042
4d -8.038888 -8.038886 -8.143351 -7.924968
-8.037371 -7.750986
4f -1.233328 -1.234359 -1.012883 -0.979306
-1.230779 -0.948578
5s -2.406409 -2.413750 -2.796176 -2.802380
-2.397462
5p -1.597025 -1.605655 -1.855308 -1.648744
-1.586730 -1.566440
5d -0.454077 -0.464142 -0.415999 -0.403477
-0.442396 -0.395004
6s -0.408796 -0.414717 -0.442866 -0.443107
-0.402005
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