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Atomic Reference Data for Electronic Structure Calculations, Hafnium
Hafnium (Key to notation)
72 Hf [Xe] 4f14 5d2 6s2
| Energy | 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 -2210.647883 | -2379.706078 | -2383.169874 |
| 2s | -361.006527 | -361.003566 -361.001246 | -407.231108 | -408.053490 |
| 2p | -345.687023 | -345.683814 -345.681981 | -389.282804 -346.023424 | -358.879893 |
| 3s | -81.522812 | -81.519107 -81.518395 | -92.811947 | -93.003809 |
| 3p | -74.452656 | -74.448967 -74.448217 | -84.792167 -75.513513 | -78.275918 |
| 3d | -61.231443 | -61.228050 -61.226686 | -61.853398 -59.818340 | -60.762383 |
| 4s | -15.883625 | -15.880492 -15.878749 | -18.665176 | -18.704710 |
| 4p | -12.971211 | -12.968150 -12.966265 | -15.370257 -13.237819 | -13.860168 |
| 4d | -7.676638 | -7.673853 -7.671417 | -7.797870 -7.405424 | -7.578974 |
| 4f | -0.871574 | -0.870538 -0.864620 | -0.667584 -0.603343 | -0.633577 |
| 5s | -2.049828 | -2.059444 -2.032107 | -2.451237 | -2.456978 |
| 5p | -1.246441 | -1.258475 -1.226257 | -1.513938 -1.228520 | -1.309249 |
| 5d | -0.143805 | -0.158945 -0.121844 | -0.116709 -0.099969 | -0.106303 |
| 6s | -0.166465 | -0.175914 -0.153585 | -0.192568 | -0.192551 |
72 Hf+ [Xe] 4f14 5d1 6s2
| Energy | 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 -2211.012318 | -2380.049629 | -2383.514209 |
| 2s | -361.370059 | -361.369969 -361.368556 | -407.577372 | -408.400278 |
| 2p | -346.050516 | -346.050277 -346.049158 | -389.628918 -346.369669 | -359.226633 |
| 3s | -81.884311 | -81.883755 -81.883299 | -93.156395 | -93.348743 |
| 3p | -74.814215 | -74.813670 -74.813192 | -85.136695 -75.857957 | -78.620871 |
| 3d | -61.593482 | -61.593118 -61.592272 | -62.198314 -60.163204 | -61.107747 |
| 4s | -16.245592 | -16.245376 -16.244286 | -19.010100 | -19.050106 |
| 4p | -13.333255 | -13.333084 -13.331906 | -15.715255 -13.583042 | -14.205790 |
| 4d | -8.038888 | -8.038886 -8.037371 | -8.143351 -7.750986 | -7.924968 |
| 4f | -1.233328 | -1.234359 -1.230779 | -1.012883 -0.948578 | -0.979306 |
| 5s | -2.406409 | -2.413750 -2.397462 | -2.796176 | -2.802380 |
| 5p | -1.597025 | -1.605655 -1.586730 | -1.855308 -1.566440 | -1.648744 |
| 5d | -0.454077 | -0.464142 -0.442396 | -0.415999 -0.395004 | -0.403477 |
| 6s | -0.408796 | -0.414717 -0.402005 | -0.442866 | -0.443107 |
Created October 15, 2015, Updated September 4, 2024