| Atomic Reference Data for Electronic Structure Calculations |
|
| Bromine; Br [Ar] 3d10 4s2 4p5 |
|
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 |
-486.764820 |
-486.941125 |
|
|
|
-480.180431 |
|
|
|
| 2s |
-61.710022 |
-61.709832 |
-63.404618 |
-63.435363 |
|
|
|
-61.708277 |
|
|
|
| 2p |
-55.677960 |
-55.678096 |
-57.203337 |
-56.060938 |
|
|
|
-55.675875 |
-55.470409 |
|
|
| 3s |
-8.409057 |
-8.409763 |
-8.691849 |
-8.695492 |
|
|
|
-8.406555 |
|
|
|
| 3p |
-6.298805 |
-6.299711 |
-6.524625 |
-6.357818 |
|
|
|
-6.296097 |
-6.274331 |
|
|
| 3d |
-2.522110 |
-2.523476 |
-2.487192 |
-2.464447 |
|
|
|
-2.518928 |
-2.447301 |
|
|
| 4s |
-0.720066 |
-0.731934 |
-0.745008 |
-0.745247 |
|
|
|
-0.706135 |
|
|
|
| 4p |
-0.295334 |
-0.306343 |
-0.306775 |
-0.294158 |
|
|
|
-0.282508 |
-0.288098 |
|
|
| Bromine; Br+ [Ar] 3d10 4s2 4p4 |
|
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 |
-487.182981 |
-487.359281 |
|
|
|
-480.593139 |
|
|
|
| 2s |
-62.123746 |
-62.121630 |
-63.819266 |
-63.850018 |
|
|
|
-62.118143 |
|
|
|
| 2p |
-56.092209 |
-56.090814 |
-57.618554 |
-56.476111 |
|
|
|
-56.085825 |
-55.885552 |
|
|
| 3s |
-8.820428 |
-8.820520 |
-9.104206 |
-9.107871 |
|
|
|
-8.813301 |
|
|
|
| 3p |
-6.710104 |
-6.710645 |
-6.936930 |
-6.770091 |
|
|
|
-6.702503 |
-6.686556 |
|
|
| 3d |
-2.932812 |
-2.934365 |
-2.898800 |
-2.876052 |
|
|
|
-2.924105 |
-2.858865 |
|
|
| 4s |
-1.095094 |
-1.119942 |
-1.122276 |
-1.122575 |
|
|
|
-1.061079 |
|
|
|
| 4p |
-0.648328 |
-0.672096 |
-0.662384 |
-0.647981 |
|
|
|
-0.615988 |
-0.640948 |
|
|
