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Atomic Reference Data |
Gallium |
Key to notation ASCII text |
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| 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 |
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