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Atomic Reference Data for Electronic Structure Calculations, Rhodium
Rhodium (Key to notation)
45 Rh [Kr] 4d8 5s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -4683.301031 | -4683.334925 | -4774.469912 | -4773.571808 |
| Ekin = | 4680.264572 | 4680.304702 | 4964.562602 | 4930.989838 |
| Ecoul = | 1923.261557 | 1923.496867 | 1947.339689 | 1945.215295 |
| Eenuc = | -11155.543060 | -11155.811524 | -11558.347859 | -11521.964683 |
| Exc = | -131.284100 | -131.324970 | -128.024344 | -127.812259 |
| 1s | -821.136773 | -821.131404 -821.130514 | -841.527980 | -842.009256 |
| 2s | -116.806950 | -116.806912 -116.795666 | -122.138346 | -122.234105 |
| 2p | -108.357665 | -108.356371 -108.347604 | -113.259629 -107.990619 | -109.739040 |
| 3s | -20.765603 | -20.764176 -20.756001 | -21.815115 | -21.830793 |
| 3p | -17.415299 | -17.414175 -17.405379 | -18.314293 -17.406827 | -17.704518 |
| 3d | -11.217250 | -11.217387 -11.206033 | -11.157356 -10.977528 | -11.058900 |
| 4s | -2.825505 | -2.843034 -2.796433 | -3.022467 | -3.024167 |
| 4p | -1.806456 | -1.824610 -1.776713 | -1.952502 -1.807833 | -1.853949 |
| 4d | -0.239422 | -0.258368 -0.208943 | -0.235323 -0.220818 | -0.226496 |
| 5s | -0.154624 | -0.168508 -0.131421 | -0.167861 | -0.167846 |
45 Rh+ [Kr] 4d8
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -4683.033809 | -4683.055688 | -4774.184700 | -4773.286646 |
| Ekin = | 4680.014168 | 4680.039086 | 4964.255412 | 4930.701772 |
| Ecoul = | 1910.952577 | 1911.051569 | 1934.760095 | 1932.633819 |
| Eenuc = | -11142.878500 | -11142.998376 | -11545.345241 | -11508.979248 |
| Exc = | -131.122054 | -131.147967 | -127.854965 | -127.642989 |
| 1s | -821.414276 | -821.411698 -821.411503 | -841.812367 | -842.293453 |
| 2s | -117.080858 | -117.083831 -117.072512 | -122.418171 | -122.513942 |
| 2p | -108.631824 | -108.633492 -108.624775 | -113.539788 -108.270677 | -110.019132 |
| 3s | -21.040887 | -21.042297 -21.034490 | -22.096304 | -22.112039 |
| 3p | -17.690554 | -17.692278 -17.683826 | -18.595441 -17.688010 | -17.985747 |
| 3d | -11.492151 | -11.495202 -11.484033 | -11.438132 -11.258321 | -11.339748 |
| 4s | -3.104259 | -3.124867 -3.078340 | -3.307128 | -3.308898 |
| 4p | -2.086003 | -2.107028 -2.059732 | -2.238029 -2.093684 | -2.139768 |
| 4d | -0.516210 | -0.535863 -0.492052 | -0.518303 -0.503421 | -0.509326 |
Created October 15, 2015, Updated September 4, 2024