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Atomic Reference Data for Electronic Structure Calculations, Boron
Boron (Key to notation)
5 B [He] 2s2 2p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -24.344198 | -24.353614 | -24.347331 | -24.347331 |
| Ekin = | 24.161047 | 24.172451 | 24.170449 | 24.169382 |
| Ecoul = | 11.503002 | 11.528234 | 11.504760 | 11.504547 |
| Eenuc = | -56.484587 | -56.516740 | -56.502555 | -56.501346 |
| Exc = | -3.523660 | -3.537559 | -3.519985 | -3.519913 |
| 1s | -6.564347 | -6.563384 -6.550876 | -6.562952 | -6.563041 |
| 2s | -0.344701 | -0.360441 -0.318624 | -0.344764 | -0.344768 |
| 2p | -0.136603 | -0.150853 -0.113184 | -0.136646 -0.136524 | -0.136568 |
5 B+ [He] 2s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -24.038275 | -24.038275 | -24.041449 | -24.041449 |
| Ekin = | 23.877686 | 23.877686 | 23.887213 | 23.886081 |
| Ecoul = | 9.557870 | 9.557870 | 9.559627 | 9.559387 |
| Eenuc = | -54.209497 | -54.209497 | -54.227659 | -54.226366 |
| Exc = | -3.264334 | -3.264334 | -3.260631 | -3.260551 |
| 1s | -7.044297 | -7.044297 -7.044297 | -7.042862 | -7.042961 |
| 2s | -0.713196 | -0.713196 -0.713196 | -0.713282 | -0.713291 |
Created October 15, 2015, Updated September 4, 2024