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Atomic Reference Data for Electronic Structure Calculations, Sodium
Sodium (Key to notation)
11 Na [Ne] 3s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -161.440060 | -161.447625 | -161.601691 | -161.601623 |
| Ekin = | 160.896571 | 160.907255 | 161.382981 | 161.344619 |
| Ecoul = | 79.732497 | 79.784904 | 79.804831 | 79.799934 |
| Eenuc = | -388.546372 | -388.606022 | -389.308645 | -389.266444 |
| Exc = | -13.522757 | -13.533763 | -13.480857 | -13.479731 |
| 1s | -37.719975 | -37.715426 -37.714108 | -37.736829 | -37.738621 |
| 2s | -2.063401 | -2.059478 -2.057467 | -2.068484 | -2.068595 |
| 2p | -1.060636 | -1.057062 -1.054327 | -1.063876 -1.057299 | -1.059602 |
| 3s | -0.103415 | -0.113205 -0.081539 | -0.103522 | -0.103523 |
11 Na+ [He] 2s2 2p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -161.250340 | -161.250340 | -161.411745 | -161.411678 |
| Ekin = | 160.718955 | 160.718955 | 161.204701 | 161.166592 |
| Ecoul = | 76.774839 | 76.774839 | 76.844056 | 76.839181 |
| Eenuc = | -385.344451 | -385.344451 | -386.102820 | -386.060884 |
| Exc = | -13.399684 | -13.399684 | -13.357683 | -13.356568 |
| 1s | -38.005004 | -38.005004 -38.005004 | -38.022189 | -38.023971 |
| 2s | -2.347376 | -2.347376 -2.347376 | -2.352765 | -2.352876 |
| 2p | -1.343362 | -1.343362 -1.343362 | -1.346910 -1.340305 | -1.342618 |
Created October 15, 2015, Updated September 3, 2024