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Atomic Reference Data for Electronic Structure Calculations, Gallium
Gallium (Key to notation)
31 Ga [Ar] 3d10 4s2 4p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -1921.846456 | -1921.851924 | -1939.453568 | -1939.373561 |
| Ekin = | 1919.894783 | 1919.901853 | 1973.731946 | 1968.130697 |
| Ecoul = | 833.754978 | 833.827780 | 838.823760 | 838.406098 |
| Eenuc = | -4603.576824 | -4603.654197 | -4681.147880 | -4675.106069 |
| Exc = | -71.919393 | -71.927360 | -70.861393 | -70.804286 |
| 1s | -370.170639 | -370.168538 -370.167766 | -373.967124 | -374.076649 |
| 2s | -45.200869 | -45.198492 -45.198361 | -46.182210 | -46.200012 |
| 2p | -40.093339 | -40.091119 -40.090664 | -40.966245 -39.956917 | -40.303964 |
| 3s | -5.241645 | -5.239570 -5.238913 | -5.403079 | -5.404759 |
| 3p | -3.584666 | -3.582704 -3.581826 | -3.710005 -3.576816 | -3.621332 |
| 3d | -0.736204 | -0.735030 -0.732588 | -0.724702 -0.707694 | -0.714634 |
| 4s | -0.328019 | -0.336369 -0.314666 | -0.336354 | -0.336407 |
| 4p | -0.101634 | -0.110200 -0.088291 | -0.103490 -0.099023 | -0.100475 |
31 Ga+ [Ar] 3d10 4s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -1921.629140 | -1921.629140 | -1939.237290 | -1939.157347 |
| Ekin = | 1919.695296 | 1919.695296 | 1973.535556 | 1967.933458 |
| Ecoul = | 824.445451 | 824.445451 | 829.494635 | 829.077072 |
| Eenuc = | -4594.040819 | -4594.040819 | -4671.596090 | -4665.553576 |
| Exc = | -71.729068 | -71.729068 | -70.671391 | -70.614302 |
| 1s | -370.479900 | -370.479900 -370.479900 | -374.276929 | -374.386453 |
| 2s | -45.507206 | -45.507206 -45.507206 | -46.489075 | -46.506871 |
| 2p | -40.400085 | -40.400085 -40.400085 | -41.273560 -40.264186 | -40.611241 |
| 3s | -5.548636 | -5.548636 -5.548636 | -5.710621 | -5.712300 |
| 3p | -3.891719 | -3.891719 -3.891719 | -4.017625 -3.884469 | -3.928972 |
| 3d | -1.042431 | -1.042431 -1.042431 | -1.031543 -1.014502 | -1.021454 |
| 4s | -0.601070 | -0.601070 -0.601070 | -0.611228 | -0.611291 |
Created October 15, 2015, Updated September 4, 2024