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Atomic Reference Data for Electronic Structure Calculations, Dysprosium

Dysprosium

Key to notation
66 Dy [Xe] 4f10 6s2
EnergyLDALSDRLDAScRLDA
Etot =-11637.869664-11637.977781-12139.257851-12128.478118
Ekin =11633.03335211633.14944713272.51467713043.057325
Ecoul =4637.6075324638.1347584747.5106714735.651061
Eenuc =-27663.021946-27663.646414-29924.229269-29672.866007
Exc =-245.488603-245.615571-235.053929-234.320497
1s-1843.229585-1843.219930
-1843.219922
-1956.961155-1959.332269
2s-295.342856-295.334270
-295.330399
-326.139603-326.689487
2p-281.558531-281.549366
-281.547012
-310.496347
-281.426059
-290.330335
3s-65.299442-65.323920
-65.250916
-72.611166-72.734443
3p-59.091931-59.113442
-59.046564
-65.728536
-59.687473
-61.538169
3d-47.486700-47.499696
-47.450342
-47.772592
-46.446208
-47.063082
4s-12.551251-12.604100
-12.477397
-14.334942-14.359219
4p-10.094091-10.146590
-10.020917
-11.612491
-10.254847
-10.662943
4d-5.686352-5.738099
-5.614714
-5.750219
-5.503261
-5.612281
4f-0.265302-0.311560
-0.203542
-0.144947
-0.112556
-0.126861
5s-1.547977-1.570946
-1.520067
-1.791804-1.795032
5p-0.903490-0.921551
-0.882003
-1.056266
-0.883940
-0.934101
6s-0.132769-0.134379
-0.131053
-0.142773-0.142758
66 Dy+ [Xe] 4f10 6s1
EnergyLDALSDRLDAScRLDA
Etot =-11637.649202-11637.766379-12139.021472-12128.241814
Ekin =11632.82747111632.95539813272.25244213042.814990
Ecoul =4622.5774124623.2517584731.9103984720.033258
Eenuc =-27647.713000-27648.494957-29908.280813-29656.920173
Exc =-245.341085-245.478579-234.903500-234.169889
1s-1843.460613-1843.448783
-1843.448433
-1957.201385-1959.572590
2s-295.573193-295.562446
-295.558367
-326.378437-326.928556
2p-281.788971-281.777627
-281.775072
-310.735382
-281.664983
-290.569521
3s-65.529058-65.551408
-65.478301
-72.848579-72.972145
3p-59.321580-59.340963
-59.273974
-65.966022
-59.924892
-61.775895
3d-47.716434-47.727303
-47.677818
-48.010173
-46.683761
-47.300933
4s-12.781258-12.831956
-12.705008
-14.572908-14.597486
4p-10.324136-10.374494
-10.248540
-11.850534
-10.493067
-10.901407
4d-5.916476-5.966112
-5.842348
-5.988640
-5.741744
-5.851035
4f-0.495373-0.539820
-0.430585
-0.383855
-0.351410
-0.366024
5s-1.778451-1.800069
-1.746884
-2.033135-2.036614
5p-1.132824-1.150298
-1.106820
-1.297089
-1.124200
-1.174800
6s-0.311865-0.323731
-0.292429
-0.334018-0.334094

 

Created October 15, 2015, Updated April 24, 2017