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Atomic Reference Data for Electronic Structure Calculations, Praseodymium

Praseodymium

Key to notation
59 Pr [Xe] 4f3 6s2
EnergyLDALSDRLDAScRLDA
Etot =-8917.664369-8917.715777-9221.365895-9216.171403
Ekin =8913.5011288913.5571719888.0737169758.787593
Ecoul =3508.2131473508.7604103581.6180823574.336016
Eenuc =-21136.965209-21137.552323-22495.980985-22354.745678
Exc =-202.413435-202.481035-195.076708-194.549335
1s-1457.338067-1457.327886
-1457.327890
-1525.849147-1527.326295
2s-227.426363-227.415839
-227.414619
-245.706737-246.039228
2p-215.418313-215.407718
-215.407023
-232.498913
-214.962763
-220.506156
3s-48.924994-48.930241
-48.894704
-53.019669-53.090791
3p-43.692548-43.696493
-43.663692
-47.351116
-43.875357
-44.972935
3d-33.913996-33.913993
-33.889431
-33.904279
-33.151144
-33.503301
4s-9.577447-9.606341
-9.526174
-10.521410-10.535271
4p-7.613108-7.642143
-7.562056
-8.394068
-7.640263
-7.874737
4d-4.154228-4.183470
-4.103897
-4.129796
-3.997039
-4.056262
4f-0.155138-0.181456
-0.113093
-0.063783
-0.051154
-0.056593
5s-1.296106-1.314144
-1.270333
-1.431036-1.433017
5p-0.778046-0.792704
-0.757460
-0.862043
-0.758830
-0.790223
6s-0.124465-0.126268
-0.122207
-0.131544-0.131564
59 Pr+ [Xe] 4f3 6s1
EnergyLDALSDRLDAScRLDA
Etot =-8917.458395-8917.518819-9221.149206-9215.954738
Ekin =8913.3090058913.3769629887.8440639758.570943
Ecoul =3495.7953333496.3886383569.0393263561.748011
Eenuc =-21124.288658-21124.933890-22483.093706-22341.862252
Exc =-202.274074-202.350529-194.938890-194.411440
1s-1457.552000-1457.541088
-1457.540746
-1526.066262-1527.543440
2s-227.639668-227.628574
-227.627130
-245.922516-246.255140
2p-215.631707-215.620494
-215.619587
-232.714886
-215.178650
-220.722199
3s-49.137596-49.142623
-49.106708
-53.233954-53.305246
3p-43.905181-43.908887
-43.875721
-47.565470
-44.089654
-45.187419
3d-34.126712-34.126421
-34.101535
-34.118744
-33.365586
-33.717922
4s-9.790245-9.818838
-9.737909
-10.736198-10.750239
4p-7.825942-7.854664
-7.773774
-8.608958
-7.855291
-8.089901
4d-4.367138-4.396047
-4.315549
-4.345101
-4.212393
-4.271773
4f-0.367585-0.393763
-0.323115
-0.279211
-0.266462
-0.272126
5s-1.508969-1.526472
-1.480218
-1.649090-1.651231
5p-0.989774-1.004448
-0.965323
-1.079565
-0.975952
-1.007640
6s-0.290789-0.301686
-0.272352
-0.305351-0.305455

 

Created October 15, 2015, Updated April 21, 2017