| Atomic Reference Data for Electronic Structure Calculations |
|
| Hafnium; Hf [Xe] 4f14 5d2 6s2 |
|
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 |
|
|
|
| Hafnium; Hf+ [Xe] 4f14 5d1 6s2 |
|
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 |
|
|
|
