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Atomic Reference Data for Electronic Structure Calculations, Hydrogen
Hydrogen (Key to notation)
1 H 1s
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -0.445671 | -0.478671 | -0.445668 | -0.445668 |
| Ekin = | 0.425027 | 0.466643 | 0.425020 | 0.425020 |
| Ecoul = | 0.282827 | 0.298377 | 0.282824 | 0.282824 |
| Eenuc = | -0.920999 | -0.965619 | -0.920997 | -0.920996 |
| Exc = | -0.232525 | -0.278072 | -0.232516 | -0.232515 |
| 1s | -0.233471 | -0.268975 -0.100175 | -0.233463 | -0.233463 |
Created October 15, 2015, Updated September 4, 2024