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Atomic Reference Data for Electronic Structure Calculations, Bromine
Bromine (Key to notation)
35 Br [Ar] 3d10 4s2 4p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2570.620700 | -2570.626651 | -2600.688476 | -2600.512192 |
| Ekin = | 2568.365427 | 2568.372520 | 2660.747180 | 2650.768984 |
| Ecoul = | 1098.492305 | 1098.521830 | 1107.315080 | 1106.608840 |
| Eenuc = | -6149.802515 | -6149.837853 | -6282.590113 | -6271.817272 |
| Exc = | -87.675917 | -87.683149 | -86.160623 | -86.072744 |
| 1s | -480.182643 | -480.182834 -480.180431 | -486.764820 | -486.941125 |
| 2s | -61.710022 | -61.709832 -61.708277 | -63.404618 | -63.435363 |
| 2p | -55.677960 | -55.678096 -55.675875 | -57.203337 -55.470409 | -56.060938 |
| 3s | -8.409057 | -8.409763 -8.406555 | -8.691849 | -8.695492 |
| 3p | -6.298805 | -6.299711 -6.296097 | -6.524625 -6.274331 | -6.357818 |
| 3d | -2.522110 | -2.523476 -2.518928 | -2.487192 -2.447301 | -2.464447 |
| 4s | -0.720066 | -0.731934 -0.706135 | -0.745008 | -0.745247 |
| 4p | -0.295334 | -0.306343 -0.282508 | -0.306775 -0.288098 | -0.294158 |
35 Br+ [Ar] 3d10 4s2 4p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2570.152878 | -2570.180737 | -2600.221333 | -2600.045268 |
| Ekin = | 2567.923969 | 2567.957177 | 2660.307502 | 2650.329405 |
| Ecoul = | 1084.510154 | 1084.624085 | 1093.299397 | 1092.592433 |
| Eenuc = | -6135.245402 | -6135.387554 | -6268.001861 | -6257.228635 |
| Exc = | -87.341600 | -87.374445 | -85.826371 | -85.738471 |
| 1s | -480.599887 | -480.598539 -480.593139 | -487.182981 | -487.359281 |
| 2s | -62.123746 | -62.121630 -62.118143 | -63.819266 | -63.850018 |
| 2p | -56.092209 | -56.090814 -56.085825 | -57.618554 -55.885552 | -56.476111 |
| 3s | -8.820428 | -8.820520 -8.813301 | -9.104206 | -9.107871 |
| 3p | -6.710104 | -6.710645 -6.702503 | -6.936930 -6.686556 | -6.770091 |
| 3d | -2.932812 | -2.934365 -2.924105 | -2.898800 -2.858865 | -2.876052 |
| 4s | -1.095094 | -1.119942 -1.061079 | -1.122276 | -1.122575 |
| 4p | -0.648328 | -0.672096 -0.615988 | -0.662384 -0.640948 | -0.647981 |
Created October 15, 2015, Updated September 4, 2024