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Atomic Reference Data for Electronic Structure Calculations, Germanium
Germanium (Key to notation)
32 Ge [Ar] 3d10 4s2 4p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2073.807332 | -2073.829860 | -2094.057595 | -2093.959277 |
| Ekin = | 2071.782093 | 2071.810411 | 2133.772372 | 2127.263869 |
| Ecoul = | 895.945638 | 896.161607 | 901.819920 | 901.341795 |
| Eenuc = | -4965.789424 | -4966.025799 | -5055.066254 | -5048.045180 |
| Exc = | -75.745640 | -75.776078 | -74.583632 | -74.519761 |
| 1s | -396.292991 | -396.286773 -396.284458 | -400.679718 | -400.803613 |
| 2s | -49.055282 | -49.048574 -49.047574 | -50.187321 | -50.207818 |
| 2p | -43.720129 | -43.713794 -43.711998 | -44.730430 -43.567264 | -43.966297 |
| 3s | -5.961472 | -5.955859 -5.953137 | -6.147224 | -6.149280 |
| 3p | -4.194822 | -4.189493 -4.186209 | -4.339944 -4.182988 | -4.235425 |
| 3d | -1.117316 | -1.113417 -1.107268 | -1.100605 -1.079068 | -1.087994 |
| 4s | -0.426523 | -0.442567 -0.395513 | -0.438118 | -0.438208 |
| 4p | -0.149882 | -0.165716 -0.120492 | -0.153561 -0.146434 | -0.148755 |
32 Ge+ [Ar] 3d10 4s2 4p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2073.525877 | -2073.533337 | -2093.777063 | -2093.678830 |
| Ekin = | 2071.520973 | 2071.530367 | 2133.513969 | 2127.004816 |
| Ecoul = | 885.543646 | 885.590042 | 891.398175 | 890.920053 |
| Eenuc = | -4955.073535 | -4955.127451 | -5044.333997 | -5037.312348 |
| Exc = | -75.516961 | -75.526295 | -74.355209 | -74.291351 |
| 1s | -396.629338 | -396.628420 -396.626931 | -401.016606 | -401.140497 |
| 2s | -49.388690 | -49.387396 -49.386742 | -50.521268 | -50.541761 |
| 2p | -44.053954 | -44.052908 -44.051745 | -45.064832 -43.901617 | -44.300660 |
| 3s | -6.294617 | -6.293976 -6.292209 | -6.480943 | -6.482999 |
| 3p | -4.527944 | -4.527487 -4.525355 | -4.673656 -4.516697 | -4.569137 |
| 3d | -1.449573 | -1.450017 -1.446063 | -1.433445 -1.411873 | -1.420815 |
| 4s | -0.725841 | -0.738641 -0.708866 | -0.739201 | -0.739310 |
| 4p | -0.422156 | -0.435002 -0.404962 | -0.427705 -0.418425 | -0.421476 |
Created October 15, 2015, Updated August 15, 2025