| Atomic Reference Data for Electronic Structure Calculations |
|
| Osmium; Os [Xe] 4f14 5d6 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-16286.295408 |
-16286.375492 |
-17237.891426 |
-17210.516806 |
| Ekin |
16280.510034 |
16280.602886 |
19497.654522 |
19010.365442 |
| Ecoul |
6537.173416 |
6537.708331 |
6735.590870 |
6712.918147 |
| Eenuc |
-38791.574393 |
-38792.187710 |
-43174.748804 |
-42638.478646 |
| Exc |
-312.404466 |
-312.498998 |
-296.388014 |
-295.321749 |
|
| 1s |
-2475.238617 |
-2475.230617 |
-2691.929615 |
-2696.350719 |
|
|
|
-2475.230330 |
|
|
|
| 2s |
-409.522396 |
-409.518648 |
-469.062660 |
-470.130700 |
|
|
|
-409.509887 |
|
|
|
| 2p |
-393.154080 |
-393.149454 |
-449.420042 |
-410.029278 |
|
|
|
-393.142414 |
-393.875269 |
|
|
| 3s |
-94.501324 |
-94.495602 |
-109.196350 |
-109.453174 |
|
|
|
-94.491231 |
|
|
|
| 3p |
-86.837047 |
-86.831305 |
-100.353168 |
-91.766852 |
|
|
|
-86.826947 |
-88.228465 |
|
|
| 3d |
-72.497183 |
-72.492312 |
-73.344765 |
-71.930129 |
|
|
|
-72.486123 |
-70.703374 |
|
|
| 4s |
-19.362527 |
-19.359132 |
-23.012681 |
-23.068246 |
|
|
|
-19.350824 |
|
|
|
| 4p |
-16.119671 |
-16.116540 |
-19.292789 |
-17.253310 |
|
|
|
-16.107708 |
-16.434663 |
|
|
| 4d |
-10.176082 |
-10.173814 |
-10.307655 |
-10.012243 |
|
|
|
-10.163251 |
-9.775568 |
|
|
| 4f |
-2.321175 |
-2.321453 |
-1.985441 |
-1.933105 |
|
|
|
-2.305740 |
-1.882236 |
|
|
| 5s |
-2.738293 |
-2.766534 |
-3.350595 |
-3.358819 |
|
|
|
-2.693546 |
|
|
|
| 5p |
-1.757404 |
-1.788715 |
-2.196894 |
-1.871239 |
|
|
|
-1.709392 |
-1.746762 |
|
|
| 5d |
-0.296791 |
-0.329837 |
-0.262655 |
-0.238716 |
|
|
|
-0.249297 |
-0.223913 |
|
|
| 6s |
-0.191489 |
-0.205619 |
-0.233439 |
-0.233282 |
|
|
|
-0.173551 |
|
|
|
| Osmium; Os+ [Xe] 4f14 5d6 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-16285.988430 |
-16286.097680 |
-17237.530475 |
-17210.156037 |
| Ekin |
16280.221710 |
16280.350780 |
19497.170016 |
19009.950746 |
| Ecoul |
6516.155659 |
6516.918617 |
6713.171437 |
6690.475376 |
| Eenuc |
-38770.156644 |
-38771.031914 |
-43151.699974 |
-42615.476432 |
| Exc |
-312.209155 |
-312.335164 |
-296.171953 |
-295.105726 |
|
| 1s |
-2475.518489 |
-2475.507570 |
-2692.229451 |
-2696.650358 |
|
|
|
-2475.506789 |
|
|
|
| 2s |
-409.800873 |
-409.794398 |
-469.359631 |
-470.427886 |
|
|
|
-409.785265 |
|
|
|
| 2p |
-393.432631 |
-393.425255 |
-449.717221 |
-410.326517 |
|
|
|
-393.417862 |
-394.172247 |
|
|
| 3s |
-94.780096 |
-94.771568 |
-109.493579 |
-109.750715 |
|
|
|
-94.766842 |
|
|
|
| 3p |
-87.115816 |
-87.107269 |
-100.650384 |
-92.064387 |
|
|
|
-87.102556 |
-88.525690 |
|
|
| 3d |
-72.775827 |
-72.768177 |
-73.641780 |
-72.227471 |
|
|
|
-72.761634 |
-71.000404 |
|
|
| 4s |
-19.641394 |
-19.635328 |
-23.310049 |
-23.365951 |
|
|
|
-19.626366 |
|
|
|
| 4p |
-16.398525 |
-16.392741 |
-19.590143 |
-17.550995 |
|
|
|
-16.383222 |
-16.732006 |
|
|
| 4d |
-10.454889 |
-10.450011 |
-10.604922 |
-10.309845 |
|
|
|
-10.438687 |
-10.072827 |
|
|
| 4f |
-2.599967 |
-2.597722 |
-2.282697 |
-2.230705 |
|
|
|
-2.581054 |
-2.179494 |
|
|
| 5s |
-3.017495 |
-3.043835 |
-3.648163 |
-3.656739 |
|
|
|
-2.968003 |
|
|
|
| 5p |
-2.036775 |
-2.066421 |
-2.494843 |
-2.169775 |
|
|
|
-1.983239 |
-2.045013 |
|
|
| 5d |
-0.571223 |
-0.605467 |
-0.554663 |
-0.530165 |
|
|
|
-0.511779 |
-0.514365 |
|
|
| 6s |
-0.427041 |
-0.450412 |
-0.493161 |
-0.493236 |
|
|
|
-0.384155 |
|
|
|
