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Atomic Reference Data for Electronic Structure Calculations, Selenium

Selenium

Key to notation
34 Se [Ar] 3d10 4s2 4p4
EnergyLDALSDRLDAScRLDA
Etot =-2398.111440-2398.134930-2424.568130-2424.422236
Ekin =2395.9343072395.9626822477.1188902468.433596
Ecoul =1028.1927191028.3315551035.9365881035.314833
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
EnergyLDALSDRLDAScRLDA
Etot =-2397.706082-2397.770127-2424.163549-2424.017817
Ekin =2395.5534912395.6312102476.7402432468.054730
Ecoul =1015.4371131015.7380451023.1532081022.531042
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 April 19, 2017