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Atomic Reference Data for Electronic Structure Calculations, Indium
Indium (Key to notation)
49 In [Kr] 4d10 5s2 5p1
| Energy | 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 -983.645444 | -1013.478020 | -1014.158195 |
| 2s | -144.078357 | -144.076648 -144.076536 | -151.913035 | -152.053919 |
| 2p | -134.628845 | -134.627214 -134.626943 | -141.873435 -134.194416 | -136.710712 |
| 3s | -27.220600 | -27.219024 -27.218673 | -28.820727 | -28.845851 |
| 3p | -23.345778 | -23.344217 -23.343834 | -24.735818 -23.347867 | -23.798803 |
| 3d | -16.139823 | -16.138233 -16.137907 | -16.062048 -15.776264 | -15.906974 |
| 4s | -4.062639 | -4.061280 -4.060576 | -4.373328 | -4.376509 |
| 4p | -2.795832 | -2.794566 -2.793684 | -3.032017 -2.786227 | -2.863935 |
| 4d | -0.730481 | -0.730118 -0.727450 | -0.708225 -0.676442 | -0.689460 |
| 5s | -0.290497 | -0.297732 -0.279535 | -0.310718 | -0.310881 |
| 5p | -0.101782 | -0.109434 -0.090401 | -0.107222 -0.095610 | -0.099178 |
49 In+ [Kr] 4d10 5s2
| Energy | 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 -983.924901 | -1013.757535 | -1014.437547 |
| 2s | -144.354301 | -144.354301 -144.354301 | -152.190962 | -152.331694 |
| 2p | -134.904998 | -134.904998 -134.904998 | -142.151631 -134.472549 | -136.988709 |
| 3s | -27.496401 | -27.496401 -27.496401 | -29.098531 | -29.123508 |
| 3p | -23.621599 | -23.621599 -23.621599 | -25.013645 -23.625688 | -24.076479 |
| 3d | -16.415572 | -16.415572 -16.415572 | -16.339779 -16.053995 | -16.184559 |
| 4s | -4.338471 | -4.338471 -4.338471 | -4.651254 | -4.654287 |
| 4p | -3.071699 | -3.071699 -3.071699 | -3.310020 -3.064266 | -3.141815 |
| 4d | -1.005437 | -1.005437 -1.005437 | -0.985393 -0.953503 | -0.966425 |
| 5s | -0.536302 | -0.536302 -0.536302 | -0.561227 | -0.561320 |
Created October 15, 2015, Updated September 4, 2024