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Atomic Reference Data for Electronic Structure Calculations, Oxygen
Oxygen (Key to notation)
8 O [He] 2s2 2p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -74.473077 | -74.527410 | -74.508653 | -74.508648 |
| Ekin = | 74.116881 | 74.178813 | 74.223804 | 74.215239 |
| Ecoul = | 36.331102 | 36.409873 | 36.347300 | 36.346037 |
| Eenuc = | -177.152578 | -177.279326 | -177.326837 | -177.317352 |
| Exc = | -7.768482 | -7.836770 | -7.752920 | -7.752572 |
| 1s | -18.758245 | -18.766963 -18.713693 | -18.758088 | -18.758595 |
| 2s | -0.871362 | -0.915554 -0.801638 | -0.872436 | -0.872460 |
| 2p | -0.338381 | -0.381133 -0.272349 | -0.339042 -0.337689 | -0.338161 |
8 O+ [He] 2s2 2p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -73.863138 | -74.016721 | -73.898983 | -73.898979 |
| Ekin = | 73.538518 | 73.713233 | 73.646241 | 73.637423 |
| Ecoul = | 31.687656 | 31.870938 | 31.704142 | 31.702771 |
| Eenuc = | -171.769269 | -172.097079 | -171.944802 | -171.934980 |
| Exc = | -7.320043 | -7.503813 | -7.304565 | -7.304194 |
| 1s | -19.451186 | -19.451154 -19.358443 | -19.450867 | -19.451400 |
| 2s | -1.446254 | -1.512772 -1.307629 | -1.447421 | -1.447458 |
| 2p | -0.904136 | -0.971964 -0.764774 | -0.904944 -0.903314 | -0.903894 |
Created October 15, 2015, Updated September 4, 2024