| Atomic Reference Data for Electronic Structure Calculations |
|
| Xenon; Xe [Kr] 4d10 5s2 5p6 |
|
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 |
-1254.713974 |
-1255.733395 |
|
|
|
-1208.688993 |
|
|
|
| 2s |
-183.327495 |
-183.327495 |
-195.477659 |
-195.699538 |
|
|
|
-183.327495 |
|
|
|
| 2p |
-172.599583 |
-172.599583 |
-183.896903 |
-175.890898 |
|
|
|
-172.599583 |
-172.083686 |
|
|
| 3s |
-37.415454 |
-37.415454 |
-39.988929 |
-40.033422 |
|
|
|
-37.415454 |
|
|
|
| 3p |
-32.867042 |
-32.867042 |
-35.132640 |
-33.608877 |
|
|
|
-32.867042 |
-32.888012 |
|
|
| 3d |
-24.378230 |
-24.378230 |
-24.271177 |
-24.016322 |
|
|
|
-24.378230 |
-23.794336 |
|
|
| 4s |
-6.678340 |
-6.678340 |
-7.209464 |
-7.217400 |
|
|
|
-6.678340 |
|
|
|
| 4p |
-5.063802 |
-5.063802 |
-5.484117 |
-5.174908 |
|
|
|
-5.063802 |
-5.032027 |
|
|
| 4d |
-2.286666 |
-2.286666 |
-2.228325 |
-2.187468 |
|
|
|
-2.286666 |
-2.155148 |
|
|
| 5s |
-0.672086 |
-0.672086 |
-0.731339 |
-0.732330 |
|
|
|
-0.672086 |
|
|
|
| 5p |
-0.309835 |
-0.309835 |
-0.340204 |
-0.308113 |
|
|
|
-0.309835 |
-0.293849 |
|
|
| Xenon; Xe+ [Kr] 4d10 5s2 5p5 |
|
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 |
-1255.089428 |
-1256.108696 |
|
|
|
-1209.060363 |
|
|
|
| 2s |
-183.698356 |
-183.698205 |
-195.851121 |
-196.072911 |
|
|
|
-183.697322 |
|
|
|
| 2p |
-172.970726 |
-172.970781 |
-184.270715 |
-176.264543 |
|
|
|
-172.969482 |
-172.457394 |
|
|
| 3s |
-37.785274 |
-37.785433 |
-40.361361 |
-40.405789 |
|
|
|
-37.783979 |
|
|
|
| 3p |
-33.236929 |
-33.237146 |
-35.505145 |
-33.981275 |
|
|
|
-33.235572 |
-33.260456 |
|
|
| 3d |
-24.748179 |
-24.748340 |
-24.643669 |
-24.388738 |
|
|
|
-24.746873 |
-24.166810 |
|
|
| 4s |
-7.045852 |
-7.046921 |
-7.579734 |
-7.587621 |
|
|
|
-7.043751 |
|
|
|
| 4p |
-5.431089 |
-5.432314 |
-5.854198 |
-5.544818 |
|
|
|
-5.428833 |
-5.401924 |
|
|
| 4d |
-2.652978 |
-2.654909 |
-2.597207 |
-2.556249 |
|
|
|
-2.650006 |
-2.523915 |
|
|
| 5s |
-1.010265 |
-1.020703 |
-1.074615 |
-1.075731 |
|
|
|
-0.998427 |
|
|
|
| 5p |
-0.630708 |
-0.640894 |
-0.666924 |
-0.631210 |
|
|
|
-0.619183 |
-0.614994 |
|
|
