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Atomic Reference Data for Electronic Structure Calculations, Holmium

Holmium

Key to notation
67 Ho [Xe] 4f11 6s2
EnergyLDALSDRLDAScRLDA
Etot =-12061.770549-12061.832318-12598.221653-12586.327154
Ekin =12056.83480312056.90101913816.19098013568.068898
Ecoul =4818.7966204819.0758244934.9220544922.259676
Eenuc =-28685.338027-28685.673127-31108.212282-30836.297893
Exc =-252.063945-252.136035-241.122405-240.357836
1s-1902.051908-1902.046807
-1902.046801
-2023.824663-2026.353643
2s-305.739294-305.735313
-305.732162
-338.777190-339.365803
2p-291.700994-291.696492
-291.694571
-322.766138
-291.640013
-301.127794
3s-67.785492-67.807687
-67.750556
-75.680347-75.812989
3p-61.436304-61.456139
-61.403837
-68.615231
-62.109415
-64.093076
3d-49.565996-49.579094
-49.540542
-49.909838
-48.480569
-49.144633
4s-12.985498-13.028133
-12.931789
-14.920378-14.946467
4p-10.455303-10.497615
-10.402091
-12.107242
-10.640301
-11.078862
4d-5.906195-5.947826
-5.854070
-5.986655
-5.719263
-5.837062
4f-0.272677-0.309738
-0.227415
-0.148512
-0.112467
-0.128354
5s-1.582088-1.599612
-1.562101
-1.844941-1.848358
5p-0.919463-0.933152
-0.904095
-1.084230
-0.900063
-0.953285
6s-0.133845-0.135006
-0.132640
-0.144415-0.144389
67 Ho+ [Xe] 4f11 6s1
EnergyLDALSDRLDAScRLDA
Etot =-12061.548220-12061.618462-12597.982497-12586.088090
Ekin =12056.62714512056.70459813815.92340613567.822574
Ecoul =4803.3911004803.8083034918.8969434906.214797
Eenuc =-28669.651038-28670.133742-31091.832131-30819.919527
Exc =-251.915426-251.997621-240.970714-240.205935
1s-1902.285117-1902.278015
-1902.277665
-2024.067708-2026.596799
2s-305.971807-305.965814
-305.962457
-339.018810-339.607686
2p-291.933611-291.927084
-291.924963
-323.007965
-291.881722
-301.369794
3s-68.017285-68.037459
-67.980255
-75.920529-76.053492
3p-61.668130-61.685948
-61.633560
-68.855487
-62.349602
-64.333603
3d-49.797906-49.808995
-49.770331
-50.150189
-48.720891
-49.385286
4s-13.217696-13.258320
-13.161773
-15.161116-15.187540
4p-10.687539-10.727853
-10.632090
-12.348055
-10.881300
-11.320136
4d-6.138508-6.178177
-6.084090
-6.227852
-5.960525
-6.078627
4f-0.504958-0.540378
-0.456957
-0.390234
-0.354136
-0.370363
5s-1.814802-1.831271
-1.791468
-2.089180-2.092872
5p-1.151036-1.164447
-1.131474
-1.327990
-1.143248
-1.196935
6s-0.314577-0.326212
-0.295756
-0.338002-0.338067

 

Created October 15, 2015, Updated April 24, 2017