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Atomic Reference Data for Electronic Structure Calculations, Fluorine
Fluorine (Key to notation)
9 F [He] 2s2 2p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -99.099648 | -99.114192 | -99.162239 | -99.162225 |
| Ekin = | 98.676131 | 98.692500 | 98.864327 | 98.849634 |
| Ecoul = | 49.535385 | 49.553571 | 49.562929 | 49.560919 |
| Eenuc = | -237.688846 | -237.720045 | -237.989645 | -237.973450 |
| Exc = | -9.622319 | -9.640218 | -9.599851 | -9.599327 |
| 1s | -24.189391 | -24.200831 -24.170085 | -24.192324 | -24.193118 |
| 2s | -1.086859 | -1.114068 -1.054122 | -1.088810 | -1.088847 |
| 2p | -0.415606 | -0.442152 -0.383951 | -0.416805 -0.414456 | -0.415272 |
9 F+ [He] 2s2 2p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -98.380295 | -98.450427 | -98.443294 | -98.443282 |
| Ekin = | 97.990792 | 98.069428 | 98.180205 | 98.165158 |
| Ecoul = | 43.744989 | 43.820726 | 43.773036 | 43.770861 |
| Eenuc = | -231.005832 | -231.147271 | -231.308592 | -231.291912 |
| Exc = | -9.110244 | -9.193310 | -9.087942 | -9.087388 |
| 1s | -24.951082 | -24.967955 -24.898525 | -24.953793 | -24.954621 |
| 2s | -1.727119 | -1.782734 -1.644718 | -1.729203 | -1.729258 |
| 2p | -1.046454 | -1.103542 -0.962580 | -1.047862 -1.045111 | -1.046083 |
Created October 15, 2015, Updated September 4, 2024