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Atomic Reference Data for Electronic Structure Calculations, Osmium
Osmium (Key to notation)
76 Os [Xe] 4f14 5d6 6s2
| Energy | 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 -2475.230330 | -2691.929615 | -2696.350719 |
| 2s | -409.522396 | -409.518648 -409.509887 | -469.062660 | -470.130700 |
| 2p | -393.154080 | -393.149454 -393.142414 | -449.420042 -393.875269 | -410.029278 |
| 3s | -94.501324 | -94.495602 -94.491231 | -109.196350 | -109.453174 |
| 3p | -86.837047 | -86.831305 -86.826947 | -100.353168 -88.228465 | -91.766852 |
| 3d | -72.497183 | -72.492312 -72.486123 | -73.344765 -70.703374 | -71.930129 |
| 4s | -19.362527 | -19.359132 -19.350824 | -23.012681 | -23.068246 |
| 4p | -16.119671 | -16.116540 -16.107708 | -19.292789 -16.434663 | -17.253310 |
| 4d | -10.176082 | -10.173814 -10.163251 | -10.307655 -9.775568 | -10.012243 |
| 4f | -2.321175 | -2.321453 -2.305740 | -1.985441 -1.882236 | -1.933105 |
| 5s | -2.738293 | -2.766534 -2.693546 | -3.350595 | -3.358819 |
| 5p | -1.757404 | -1.788715 -1.709392 | -2.196894 -1.746762 | -1.871239 |
| 5d | -0.296791 | -0.329837 -0.249297 | -0.262655 -0.223913 | -0.238716 |
| 6s | -0.191489 | -0.205619 -0.173551 | -0.233439 | -0.233282 |
76 Os+ [Xe] 4f14 5d6 6s1
| Energy | 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 -2475.506789 | -2692.229451 | -2696.650358 |
| 2s | -409.800873 | -409.794398 -409.785265 | -469.359631 | -470.427886 |
| 2p | -393.432631 | -393.425255 -393.417862 | -449.717221 -394.172247 | -410.326517 |
| 3s | -94.780096 | -94.771568 -94.766842 | -109.493579 | -109.750715 |
| 3p | -87.115816 | -87.107269 -87.102556 | -100.650384 -88.525690 | -92.064387 |
| 3d | -72.775827 | -72.768177 -72.761634 | -73.641780 -71.000404 | -72.227471 |
| 4s | -19.641394 | -19.635328 -19.626366 | -23.310049 | -23.365951 |
| 4p | -16.398525 | -16.392741 -16.383222 | -19.590143 -16.732006 | -17.550995 |
| 4d | -10.454889 | -10.450011 -10.438687 | -10.604922 -10.072827 | -10.309845 |
| 4f | -2.599967 | -2.597722 -2.581054 | -2.282697 -2.179494 | -2.230705 |
| 5s | -3.017495 | -3.043835 -2.968003 | -3.648163 | -3.656739 |
| 5p | -2.036775 | -2.066421 -1.983239 | -2.494843 -2.045013 | -2.169775 |
| 5d | -0.571223 | -0.605467 -0.511779 | -0.554663 -0.514365 | -0.530165 |
| 6s | -0.427041 | -0.450412 -0.384155 | -0.493161 | -0.493236 |
Created October 15, 2015, Updated September 4, 2024