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Atomic Reference Data for Electronic Structure Calculations, Lutetium

Lutetium

Key to notation
71 Lu [Xe] 4f14 5d1 6s2
EnergyLDALSDRLDAScRLDA
Etot =-13848.230375-13848.234767-14545.319287-14527.905717
Ekin =13842.90352713842.90889916158.23583515821.446163
Ecoul =5575.2253155575.3254065721.3374705704.906130
Eenuc =-32987.406799-32987.510311-36159.025837-35789.285476
Exc =-278.952417-278.958760-265.866754-264.972535
1s-2146.885351-2146.883867
-2146.883885
-2305.481882-2308.736713
2s-349.390492-349.389452
-349.388567
-392.705798-393.475057
2p-334.330902-334.329765
-334.329072
-375.160955
-334.593273
-346.712272
3s-78.462398-78.461003
-78.460866
-89.016139-89.194032
3p-71.538779-71.537396
-71.537233
-81.194003
-72.533884
-75.124302
3d-58.592982-58.591730
-58.591297
-59.172759
-57.271460
-58.153077
4s-15.083370-15.082157
-15.081670
-17.687532-17.723533
4p-12.250904-12.249718
-12.249176
-14.493701
-12.514442
-13.094483
4d-7.113364-7.112289
-7.111524
-7.239717
-6.876613
-7.036709
4f-0.568096-0.567934
-0.565349
-0.397273
-0.341167
-0.366994
5s-1.872086-1.876469
-1.864780
-2.232993-2.238083
5p-1.111991-1.117684
-1.103387
-1.346093
-1.093509
-1.165174
5d-0.103686-0.111317
-0.093727
-0.078660
-0.066682
-0.071136
6s-0.155112-0.160590
-0.148225
-0.175772-0.175779
71 Lu+[Xe] 4f14 6s2
EnergyLDALSDRLDAScRLDA
Etot =-13847.987344-13847.987344-14545.116593-14527.703165
Ekin =13842.68377513842.68377516158.13471315821.307395
Ecoul =5551.0073095551.0073095698.3187375681.854107
Eenuc =-32963.011851-32963.011851-36135.963050-35766.152630
Exc =-278.666577-278.666577-265.606994-264.712037
1s-2147.231189-2147.231189
-2147.231189
-2305.808999-2309.064571
2s-349.738581-349.738581
-349.738581
-393.035350-393.805118
2p-334.678984-334.678984
-334.678984
-375.490419
-334.922830
-347.042320
3s-78.808222-78.808222
-78.808222
-89.343441-89.521821
3p-71.884672-71.884672
-71.884672
-81.521408
-72.861188
-75.452119
3d-58.939380-58.939380
-58.939380
-59.500586
-57.599227
-58.481347
4s-15.430168-15.430168
-15.430168
-18.015714-18.052193
4p-12.597823-12.597823
-12.597823
-14.822000
-12.843084
-13.423489
4d-7.460601-7.460601
-7.460601
-7.568752
-7.205776
-7.366286
4f-0.915053-0.915053
-0.915053
-0.726565
-0.670382
-0.696705
5s-2.216157-2.216157
-2.216157
-2.564327-2.569851
5p-1.449898-1.449898
-1.449898
-1.673942
-1.418107
-1.491257
6s-0.386794-0.386794
-0.386794
-0.413783-0.414003

 

Created October 15, 2015, Updated April 24, 2017