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Atomic Reference Data for Electronic Structure Calculations, Xenon
Xenon (Key to notation)
54 Xe [Kr] 4d10 5s2 5p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -7228.856107 | -7228.856107 | -7433.498065 | -7430.574788 |
| Ekin = | 7225.097817 | 7225.097817 | 7874.305721 | 7791.610919 |
| Ecoul = | 2880.919348 | 2880.919348 | 2934.185566 | 2929.297187 |
| Eenuc = | -17159.159426 | -17159.159426 | -18071.845782 | -17981.734879 |
| Exc = | -175.713845 | -175.713845 | -170.143570 | -169.748015 |
| 1s | -1208.688993 | -1208.688993 -1208.688993 | -1254.713974 | -1255.733395 |
| 2s | -183.327495 | -183.327495 -183.327495 | -195.477659 | -195.699538 |
| 2p | -172.599583 | -172.599583 -172.599583 | -183.896903 -172.083686 | -175.890898 |
| 3s | -37.415454 | -37.415454 -37.415454 | -39.988929 | -40.033422 |
| 3p | -32.867042 | -32.867042 -32.867042 | -35.132640 -32.888012 | -33.608877 |
| 3d | -24.378230 | -24.378230 -24.378230 | -24.271177 -23.794336 | -24.016322 |
| 4s | -6.678340 | -6.678340 -6.678340 | -7.209464 | -7.217400 |
| 4p | -5.063802 | -5.063802 -5.063802 | -5.484117 -5.032027 | -5.174908 |
| 4d | -2.286666 | -2.286666 -2.286666 | -2.228325 -2.155148 | -2.187468 |
| 5s | -0.672086 | -0.672086 -0.672086 | -0.731339 | -0.732330 |
| 5p | -0.309835 | -0.309835 -0.309835 | -0.340204 -0.293849 | -0.308113 |
54 Xe+ [Kr] 4d10 5s2 5p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -7228.388753 | -7228.394173 | -7433.030281 | -7430.108271 |
| Ekin = | 7224.656455 | 7224.662949 | 7873.861082 | 7791.171545 |
| Ecoul = | 2861.406715 | 2861.434067 | 2914.532287 | 2909.646216 |
| Eenuc = | -17139.064033 | -17139.096994 | -18051.606607 | -17961.504557 |
| Exc = | -175.387889 | -175.394194 | -169.817044 | -169.421476 |
| 1s | -1209.061750 | -1209.061920 -1209.060363 | -1255.089428 | -1256.108696 |
| 2s | -183.698356 | -183.698205 -183.697322 | -195.851121 | -196.072911 |
| 2p | -172.970726 | -172.970781 -172.969482 | -184.270715 -172.457394 | -176.264543 |
| 3s | -37.785274 | -37.785433 -37.783979 | -40.361361 | -40.405789 |
| 3p | -33.236929 | -33.237146 -33.235572 | -35.505145 -33.260456 | -33.981275 |
| 3d | -24.748179 | -24.748340 -24.746873 | -24.643669 -24.166810 | -24.388738 |
| 4s | -7.045852 | -7.046921 -7.043751 | -7.579734 | -7.587621 |
| 4p | -5.431089 | -5.432314 -5.428833 | -5.854198 -5.401924 | -5.544818 |
| 4d | -2.652978 | -2.654909 -2.650006 | -2.597207 -2.523915 | -2.556249 |
| 5s | -1.010265 | -1.020703 -0.998427 | -1.074615 | -1.075731 |
| 5p | -0.630708 | -0.640894 -0.619183 | -0.666924 -0.614994 | -0.631210 |
Created October 15, 2015, Updated September 3, 2024