Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Selenium; Se  [Ar] 3d10 4s2 4p4
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 -457.074584 -457.231761
-451.293530
2s -57.311948 -57.308578 -58.799215 -58.826153
-57.306154
2p -51.514388 -51.511562 -52.849599 -51.846334
-51.507995 -51.325968
3s -7.547186 -7.545513 -7.793338 -7.796366
-7.540250
3p -5.553517 -5.552210 -5.748636 -5.605246
-5.546204 -5.533413
3d -2.011392 -2.011154 -1.983004 -1.964091
-2.002955 -1.950102
4s -0.621248 -0.641747 -0.641075 -0.641257
-0.590984
4p -0.245806 -0.265108 -0.254215 -0.244645
-0.217851 -0.240036
Selenium; Se+  [Ar] 3d10 4s2 4p3
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 -457.466166 -457.623339
-451.676951
2s -57.699480 -57.691277 -59.187515 -59.214457
-57.687106
2p -51.902403 -51.895124 -53.238425 -52.235116
-51.888970 -51.714729
3s -7.932997 -7.928083 -8.179972 -8.183013
-7.918974
3p -5.939254 -5.934975 -6.135214 -5.991799
-5.924559 -5.919935
3d -2.396420 -2.393953 -2.368800 -2.349879
-2.379691 -2.335858
4s -0.971705 -1.004116 -0.993561 -0.993787
-0.914290
4p -0.573200 -0.604610 -0.583938 -0.572724
-0.518013 -0.567236