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Atomic Reference Data |
Hafnium |
Key to notation ASCII text |
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| 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 |
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