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Atomic Reference Data for Electronic Structure Calculations, Gadolinium

Gadolinium

Key to notation
64 Gd [Xe] 4f7 5d1 6s2
EnergyLDALSDRLDAScRLDA
Etot =-10816.653877-10817.015588-11253.521213-11244.701678
Ekin =10812.02673010812.41690112232.34522412036.507074
Ecoul =4273.7252044275.6927914373.7744244363.353887
Eenuc =-25670.165341-25672.462978-27636.822576-27422.418209
Exc =-232.240470-232.662302-222.818285-222.144431
1s-1728.625195-1728.588558
-1728.588559
-1827.512561-1829.594357
2s-275.363130-275.327223
-275.320070
-302.005470-302.485364
2p-262.081616-262.044950
-262.040430
-287.077409
-261.791408
-269.611367
3s-60.764408-60.782510
-60.658331
-66.969454-67.076417
3p-54.836922-54.850217
-54.736224
-60.443038
-55.253146
-56.858628
3d-43.754556-43.753962
-43.669173
-43.898364
-42.761540
-43.292147
4s-11.986486-12.060812
-11.833326
-13.467046-13.488617
4p-9.669866-9.743881
-9.518093
-10.919046
-9.756722
-10.110469
4d-5.531835-5.605206
-5.383254
-5.537591
-5.326485
-5.420580
4f-0.489012-0.557719
-0.357123
-0.348286
-0.320365
-0.333196
5s-1.608477-1.646978
-1.541969
-1.822590-1.825720
5p-0.978749-1.011172
-0.923668
-1.116922
-0.956286
-1.003941
5d-0.127220-0.143619
-0.102139
-0.105650
-0.095681
-0.099570
6s-0.143627-0.150526
-0.133598
-0.156391-0.156413
64 Gd+ [Xe] 4f7 5d1 6s1
EnergyLDALSDRLDAScRLDA
Etot =-10816.420381-10816.800923-11253.270114-11244.450581
Ekin =10811.80816110812.22213812232.06705512036.249338
Ecoul =4259.3015414261.3947924358.8351854348.405888
Eenuc =-25655.441102-25657.887754-27621.511179-27407.118473
Exc =-232.088981-232.530099-222.661175-221.987333
1s-1728.854049-1728.815448
-1728.815083
-1827.750098-1829.831855
2s-275.591167-275.553551
-275.546074
-302.241625-302.721627
2p-262.309723-262.271297
-262.266482
-287.313685
-262.027607
-269.847692
3s-60.992235-61.008782
-60.884226
-67.205191-67.312298
3p-55.064763-55.076494
-54.962130
-60.678796
-55.488882
-57.094515
3d-43.982393-43.980226
-43.895079
-44.134099
-42.997269
-43.528024
4s-12.214348-12.287047
-12.058832
-13.702881-13.724606
4p-9.897725-9.970115
-9.743556
-11.154891
-9.992595
-10.346487
4d-5.759667-5.831434
-5.608586
-5.773459
-5.562359
-5.656606
4f-0.716631-0.783886
-0.581599
-0.583979
-0.556034
-0.569032
5s-1.835634-1.872969
-1.764674
-2.058401-2.061685
5p-1.205229-1.236985
-1.144675
-1.352300
-1.191272
-1.239219
5d-0.340887-0.361496
-0.301366
-0.325099
-0.313548
-0.318230
6s-0.327016-0.342688
-0.296249
-0.349842-0.349965

 

Created October 15, 2015, Updated April 24, 2017