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Atomic Reference Data for Electronic Structure Calculations, Carbon
Carbon (Key to notation)
6 C [He] 2s2 2p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -37.425749 | -37.470031 | -37.434171 | -37.434170 |
| Ekin = | 37.190391 | 37.242662 | 37.215681 | 37.213317 |
| Ecoul = | 17.627997 | 17.722784 | 17.632308 | 17.631889 |
| Eenuc = | -87.515412 | -87.646436 | -87.559852 | -87.557199 |
| Exc = | -4.728724 | -4.789041 | -4.722308 | -4.722177 |
| 1s | -9.947718 | -9.940546 -9.905802 | -9.945976 | -9.946149 |
| 2s | -0.500866 | -0.531276 -0.435066 | -0.501081 | -0.501090 |
| 2p | -0.199186 | -0.227557 -0.139285 | -0.199322 -0.198996 | -0.199111 |
6 C+ [He] 2s2 2p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -37.021849 | -37.037413 | -37.030361 | -37.030361 |
| Ekin = | 36.812417 | 36.830755 | 36.837978 | 36.835503 |
| Ecoul = | 14.910519 | 14.932095 | 14.914881 | 14.914418 |
| Eenuc = | -84.338374 | -84.374377 | -84.383235 | -84.380441 |
| Exc = | -4.406410 | -4.425885 | -4.399984 | -4.399841 |
| 1s | -10.499920 | -10.504710 -10.481542 | -10.498106 | -10.498293 |
| 2s | -0.940540 | -0.966338 -0.903837 | -0.940794 | -0.940809 |
| 2p | -0.629402 | -0.655300 -0.592747 | -0.629601 -0.629165 | -0.629324 |
Created October 15, 2015, Updated September 4, 2024