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Atomic Reference Data for Electronic Structure Calculations, Barium

Barium

Key to notation
56 Ba [Xe] 6s2
EnergyLDALSDRLDAScRLDA
Etot =-7880.111578-7880.111578-8120.851149-8117.148380
Ekin =7876.2201347876.2201348643.2919978543.898187
Ecoul =3098.1145853098.1145853160.8596743155.066584
Eenuc =-18668.853113-18668.853113-19745.596509-19637.154314
Exc =-185.593184-185.593184-179.406311-178.958837
1s-1305.743258-1305.743258
-1305.743258
-1359.885000-1361.073534
2s-200.844444-200.844444
-200.844444
-215.165374-215.428450
2p-189.598483-189.598483
-189.598483
-202.939051
-189.051737
-193.495272
3s-42.359434-42.359434
-42.359434
-45.429520-45.484169
3p-37.536931-37.536931
-37.536931
-40.251620
-37.566334
-38.423871
3d-28.528933-28.528933
-28.528933
-28.406609
-27.831181
-28.100341
4s-8.257061-8.257061
-8.257061
-8.903399-8.913841
4p-6.497622-6.497622
-6.497622
-7.015263
-6.450553
-6.628392
4d-3.432441-3.432441
-3.432441
-3.351124
-3.254821
-3.297871
5s-1.157159-1.157159
-1.157159
-1.238017-1.239572
5p-0.698605-0.698605
-0.698605
-0.744512
-0.667200
-0.691136
6s-0.118967-0.118967
-0.118967
-0.122792-0.122827
56 Ba+ [Xe] 6s1
EnergyLDALSDRLDAScRLDA
Etot =-7879.914789-7879.920522-8120.647936-8116.945120
Ekin =7876.0368737876.0450098643.0881708543.701224
Ecoul =3086.6762193086.7426503149.0838983143.285965
Eenuc =-18657.173630-18657.246686-19733.556920-19625.116724
Exc =-185.454252-185.461494-179.263084-178.815585
1s-1305.951015-1305.949897
-1305.949548
-1360.099006-1361.287564
2s-201.052020-201.050858
-201.050635
-215.379074-215.642229
2p-189.806059-189.804890
-189.804676
-203.152741
-189.265421
-193.709035
3s-42.566883-42.565777
-42.565468
-45.643083-45.697821
3p-37.744386-37.743276
-37.742972
-40.465187
-37.779889
-38.637519
3d-28.736409-28.735286
-28.735006
-28.620184
-28.044753
-28.314004
4s-8.464023-8.463107
-8.462483
-9.116486-9.127020
4p-6.704541-6.703653
-6.702978
-7.228308
-6.663553
-6.841500
4d-3.639228-3.638426
-3.637597
-3.563982
-3.467660
-3.510812
5s-1.361545-1.361680
-1.359234
-1.448636-1.450290
5p-0.901504-0.902290
-0.898495
-0.953704
-0.875729
-0.899983
6s-0.277733-0.286568
-0.263922
-0.286930-0.287034

 

Created October 15, 2015, Updated April 21, 2017