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Atomic Reference Data for Electronic Structure Calculations, Lanthanum

Lanthanum

Key to notation
57 La [Xe] 5d1 6s2
EnergyLDALSDRLDAScRLDA
Etot =-8217.575230-8217.579298-8478.132735-8473.978141
Ekin =8213.6073788213.6124229045.7182748936.988405
Ecoul =3215.0181093215.0656673282.1432763275.859442
Eenuc =-19455.494762-19455.546080-20621.816733-20503.122928
Exc =-190.705955-190.711308-184.177552-183.703061
1s-1355.622446-1355.621523
-1355.621542
-1414.238370-1415.519182
2s-209.831151-209.830784
-209.829679
-225.362814-225.648465
2p-198.325243-198.324749
-198.323898
-212.807534
-197.780426
-202.570581
3s-44.856283-44.855739
-44.855024
-48.217421-48.277625
3p-39.895838-39.895298
-39.894572
-42.875827
-39.946028
-40.878717
3d-30.626696-30.626258
-30.625322
-30.512299
-29.882186
-30.177403
4s-9.000543-9.000478
-8.998866
-9.727067-9.738810
4p-7.167724-7.167673
-7.166038
-7.755776
-7.127246
-7.324636
4d-3.958010-3.958090
-3.956200
-3.878919
-3.769413
-3.818473
5s-1.324936-1.330050
-1.318100
-1.430505-1.432252
5p-0.824498-0.830735
-0.816518
-0.890466
-0.796879
-0.825697
5d-0.141085-0.148472
-0.132171
-0.122652
-0.115678
-0.118483
6s-0.132233-0.136490
-0.127232
-0.139768-0.139796
57 La+ [Xe] 5d^2
EnergyLDALSDRLDAScRLDA
Etot =-8217.386431-8217.403944-8477.902543-8473.748015
Ekin =8213.4244558213.4464729045.4060728936.719354
Ecoul =3208.0989143208.2631413274.1471853267.865581
Eenuc =-19448.224175-19448.405940-20613.322039-20494.673290
Exc =-190.685625-190.707617-184.133761-183.659660
1s-1355.745732-1355.742512
-1355.742613
-1414.382499-1415.662856
2s-209.950231-209.948183
-209.946058
-225.501831-225.787379
2p-198.444608-198.442302
-198.440678
-212.946943
-197.919643
-202.709738
3s-44.976537-44.974134
-44.972790
-48.357297-48.417477
3p-40.016074-40.013679
-40.012315
-43.015680
-40.085906
-41.018564
3d-30.746528-30.744338
-30.742557
-30.651767
-30.021674
-30.316864
4s-9.121635-9.120174
-9.117125
-9.867545-9.879285
4p-7.288798-7.287360
-7.284276
-7.896232
-7.267709
-7.465095
4d-4.078965-4.077772
-4.074222
-4.019203
-3.909691
-3.958753
5s-1.450975-1.459418
-1.436388
-1.573704-1.575449
5p-0.954402-0.965075
-0.937295
-1.036644
-0.944320
-0.972742
5d-0.280144-0.294034
-0.258932
-0.275127
-0.268012
-0.270896

 

Created October 15, 2015, Updated April 21, 2017