| Atomic Reference Data for Electronic Structure Calculations |
|
| Indium; In [Kr] 4d10 5s2 5p1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-5737.309064 |
-5737.313809 |
-5870.165899 |
-5868.610083 |
| Ekin |
5733.944120 |
5733.950328 |
6151.216822 |
6100.276039 |
| Ecoul |
2334.432447 |
2334.515886 |
2369.191647 |
2366.090371 |
| Eenuc |
-13654.870647 |
-13654.958268 |
-14243.954925 |
-14188.640485 |
| Exc |
-150.814984 |
-150.821755 |
-146.619443 |
-146.336008 |
|
| 1s |
-983.647445 |
-983.645885 |
-1013.478020 |
-1014.158195 |
|
|
|
-983.645444 |
|
|
|
| 2s |
-144.078357 |
-144.076648 |
-151.913035 |
-152.053919 |
|
|
|
-144.076536 |
|
|
|
| 2p |
-134.628845 |
-134.627214 |
-141.873435 |
-136.710712 |
|
|
|
-134.626943 |
-134.194416 |
|
|
| 3s |
-27.220600 |
-27.219024 |
-28.820727 |
-28.845851 |
|
|
|
-27.218673 |
|
|
|
| 3p |
-23.345778 |
-23.344217 |
-24.735818 |
-23.798803 |
|
|
|
-23.343834 |
-23.347867 |
|
|
| 3d |
-16.139823 |
-16.138233 |
-16.062048 |
-15.906974 |
|
|
|
-16.137907 |
-15.776264 |
|
|
| 4s |
-4.062639 |
-4.061280 |
-4.373328 |
-4.376509 |
|
|
|
-4.060576 |
|
|
|
| 4p |
-2.795832 |
-2.794566 |
-3.032017 |
-2.863935 |
|
|
|
-2.793684 |
-2.786227 |
|
|
| 4d |
-0.730481 |
-0.730118 |
-0.708225 |
-0.689460 |
|
|
|
-0.727450 |
-0.676442 |
|
|
| 5s |
-0.290497 |
-0.297732 |
-0.310718 |
-0.310881 |
|
|
|
-0.279535 |
|
|
|
| 5p |
-0.101782 |
-0.109434 |
-0.107222 |
-0.099178 |
|
|
|
-0.090401 |
-0.095610 |
|
|
| Indium; In+ [Kr] 4d10 5s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-5737.101461 |
-5737.101461 |
-5869.960112 |
-5868.404706 |
| Ekin |
5733.753634 |
5733.753634 |
6151.031572 |
6100.090338 |
| Ecoul |
2321.096294 |
2321.096294 |
2355.751087 |
2352.656905 |
| Eenuc |
-13641.317213 |
-13641.317213 |
-14230.304070 |
-14174.996462 |
| Exc |
-150.634176 |
-150.634176 |
-146.438701 |
-146.155487 |
|
| 1s |
-983.924901 |
-983.924901 |
-1013.757535 |
-1014.437547 |
|
|
|
-983.924901 |
|
|
|
| 2s |
-144.354301 |
-144.354301 |
-152.190962 |
-152.331694 |
|
|
|
-144.354301 |
|
|
|
| 2p |
-134.904998 |
-134.904998 |
-142.151631 |
-136.988709 |
|
|
|
-134.904998 |
-134.472549 |
|
|
| 3s |
-27.496401 |
-27.496401 |
-29.098531 |
-29.123508 |
|
|
|
-27.496401 |
|
|
|
| 3p |
-23.621599 |
-23.621599 |
-25.013645 |
-24.076479 |
|
|
|
-23.621599 |
-23.625688 |
|
|
| 3d |
-16.415572 |
-16.415572 |
-16.339779 |
-16.184559 |
|
|
|
-16.415572 |
-16.053995 |
|
|
| 4s |
-4.338471 |
-4.338471 |
-4.651254 |
-4.654287 |
|
|
|
-4.338471 |
|
|
|
| 4p |
-3.071699 |
-3.071699 |
-3.310020 |
-3.141815 |
|
|
|
-3.071699 |
-3.064266 |
|
|
| 4d |
-1.005437 |
-1.005437 |
-0.985393 |
-0.966425 |
|
|
|
-1.005437 |
-0.953503 |
|
|
| 5s |
-0.536302 |
-0.536302 |
-0.561227 |
-0.561320 |
|
|
|
-0.536302 |
|
|
|
