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Atomic Reference Data for Electronic Structure Calculations, Selenium
Selenium (Key to notation)
34 Se [Ar] 3d10 4s2 4p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2398.111440 | -2398.134930 | -2424.568130 | -2424.422236 |
| Ekin = | 2395.934307 | 2395.962682 | 2477.118890 | 2468.433596 |
| Ecoul = | 1028.192719 | 1028.331555 | 1035.936588 | 1035.314833 |
| Eenuc = | -5738.619928 | -5738.781414 | -5855.395556 | -5846.021845 |
| Exc = | -83.618538 | -83.647752 | -82.228052 | -82.148820 |
| 1s | -451.300258 | -451.297486 -451.293530 | -457.074584 | -457.231761 |
| 2s | -57.311948 | -57.308578 -57.306154 | -58.799215 | -58.826153 |
| 2p | -51.514388 | -51.511562 -51.507995 | -52.849599 -51.325968 | -51.846334 |
| 3s | -7.547186 | -7.545513 -7.540250 | -7.793338 | -7.796366 |
| 3p | -5.553517 | -5.552210 -5.546204 | -5.748636 -5.533413 | -5.605246 |
| 3d | -2.011392 | -2.011154 -2.002955 | -1.983004 -1.950102 | -1.964091 |
| 4s | -0.621248 | -0.641747 -0.590984 | -0.641075 | -0.641257 |
| 4p | -0.245806 | -0.265108 -0.217851 | -0.254215 -0.240036 | -0.244645 |
34 Se+ [Ar] 3d10 4s2 4p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2397.706082 | -2397.770127 | -2424.163549 | -2424.017817 |
| Ekin = | 2395.553491 | 2395.631210 | 2476.740243 | 2468.054730 |
| Ecoul = | 1015.437113 | 1015.738045 | 1023.153208 | 1022.531042 |
| Eenuc = | -5725.378195 | -5725.744156 | -5842.128864 | -5832.754690 |
| Exc = | -83.318491 | -83.395226 | -81.928136 | -81.848898 |
| 1s | -451.691079 | -451.683786 -451.676951 | -457.466166 | -457.623339 |
| 2s | -57.699480 | -57.691277 -57.687106 | -59.187515 | -59.214457 |
| 2p | -51.902403 | -51.895124 -51.888970 | -53.238425 -51.714729 | -52.235116 |
| 3s | -7.932997 | -7.928083 -7.918974 | -8.179972 | -8.183013 |
| 3p | -5.939254 | -5.934975 -5.924559 | -6.135214 -5.919935 | -5.991799 |
| 3d | -2.396420 | -2.393953 -2.379691 | -2.368800 -2.335858 | -2.349879 |
| 4s | -0.971705 | -1.004116 -0.914290 | -0.993561 | -0.993787 |
| 4p | -0.573200 | -0.604610 -0.518013 | -0.583938 -0.567236 | -0.572724 |
Created October 15, 2015, Updated September 3, 2024