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Atomic Reference Data for Electronic Structure Calculations, Samarium

Samarium

Key to notation
62 Sm [Xe] 4f6 6s2
EnergyLDALSDRLDAScRLDA
Etot =-10031.259090-10031.483696-10410.180577-10403.010637
Ekin =10026.81273310027.05576011252.09677311085.764075
Ecoul =3962.9217833964.5458124050.4995084041.462756
Eenuc =-23800.753315-23802.569881-25501.109752-25319.183030
Exc =-220.240290-220.515387-211.667105-211.054438
1s-1617.183426-1617.153484
-1617.153480
-1702.874585-1704.693193
2s-255.498846-255.468071
-255.464242
-278.515205-278.930315
2p-242.729726-242.698734
-242.696455
-264.291343
-242.378584
-249.216136
3s-55.731133-55.738394
-55.650047
-61.034322-61.125176
3p-50.084260-50.088184
-50.006966
-54.858318
-50.418981
-51.803619
3d-39.528656-39.522730
-39.462389
-39.624800
-38.655428
-39.107863
4s-10.844667-10.899734
-10.724007
-12.106389-12.124265
4p-8.672685-8.727816
-8.552998
-9.731834
-8.750785
-9.051760
4d-4.814978-4.870173
-4.697796
-4.823664
-4.647668
-4.725904
4f-0.217760-0.268480
-0.119511
-0.113589
-0.093594
-0.102397
5s-1.408552-1.440098
-1.357441
-1.585793-1.588285
5p-0.835987-0.861438
-0.796081
-0.946807
-0.816537
-0.855470
6s-0.128259-0.131095
-0.124603
-0.136363-0.136376
62 Sm+ [Xe] 4f6 6s1
EnergyLDALSDRLDAScRLDA
Etot =-10031.046484-10031.282335-10409.955229-10402.785325
Ekin =10026.61432010026.87161311251.85395011085.536719
Ecoul =3949.3847203951.1099464036.5989604027.550621
Eenuc =-23786.948370-23788.880547-25486.885407-25304.962699
Exc =-220.097153-220.383348-211.522732-210.909966
1s-1617.405158-1617.373624
-1617.373282
-1703.102666-1704.921317
2s-255.719910-255.687754
-255.683707
-278.741959-279.157230
2p-242.950887-242.918457
-242.915973
-264.518287
-242.605435
-249.443172
3s-55.951473-55.957740
-55.869033
-61.259667-61.350724
3p-50.304632-50.307542
-50.225976
-55.083730
-50.644335
-52.029193
3d-39.749113-39.742120
-39.681473
-39.850314
-38.880918
-39.333564
4s-11.065321-11.119207
-10.942777
-12.332265-12.350353
4p-8.893378-8.947309
-8.771752
-9.957796
-8.976896
-9.278037
4d-5.035752-5.089710
-4.916489
-5.050003
-4.874058
-4.952484
4f-0.438352-0.487875
-0.336813
-0.340271
-0.320206
-0.329243
5s-1.629493-1.659340
-1.574276
-1.814749-1.817427
5p-1.055798-1.080132
-1.010798
-1.175196
-1.044439
-1.083723
6s-0.300443-0.312496
-0.278652
-0.318063-0.318163

 

Created October 15, 2015, Updated April 24, 2017