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Atomic Reference Data for Electronic Structure Calculations, Ytterbium

Ytterbium

Key to notation
70 Yb [Xe] 4f14 6s2
EnergyLDALSDRLDAScRLDA
Etot =-13388.048594-13388.048594-14041.650863-14025.793582
Ekin =13382.81029813382.81029815546.61383315234.355561
Ecoul =5393.3650975393.3650975529.8007325514.470370
Eenuc =-31891.798397-31891.798397-34858.209836-34515.623125
Exc =-272.425592-272.425592-259.855592-258.996388
1s-2084.069389-2084.069389
-2084.069389
-2232.744223-2235.800647
2s-337.978976-337.978976
-337.978976
-378.542000-379.260622
2p-323.178219-323.178219
-323.178219
-361.392890
-323.378212
-334.791849
3s-75.476630-75.476630
-75.476630
-85.341399-85.505588
3p-68.698655-68.698655
-68.698655
-77.713674
-69.638385
-72.064438
3d-56.026315-56.026315
-56.026315
-56.573203
-54.799064
-55.620770
4s-14.312076-14.312076
-14.312076
-16.757710-16.789777
4p-11.558246-11.558246
-11.558246
-13.662756
-11.826261
-12.365995
4d-6.574963-6.574963
-6.574963
-6.713410
-6.377479
-6.524460
4f-0.286408-1.683886
-1.683886
-2.010734-0.124297
5s-1.683886-0.966137
-0.966137
-1.171334
-0.947869
-2.014692
5p-0.966137-0.286408
-0.286408
-0.151680
-0.103151
-1.010943
6s-0.136989-0.136989
-0.136989
-0.149522-0.149437
70 Yb+ [Xe] 4f14 6s1
EnergyLDALSDRLDAScRLDA
Etot =-13387.820814-13387.827982-14041.403192-14025.546074
Ekin =13382.59744613382.60742215546.32862915234.096442
Ecoul =5376.8251755376.9303405512.4954345497.135263
Eenuc =-31874.969184-31875.082432-34840.526634-34497.936728
Exc =-272.274251-272.283312-259.700621-258.841051
1s-2084.308883-2084.307451
-2084.307105
-2232.995325-2236.051957
2s-338.217756-338.216276
-338.216071
-378.791569-379.510579
2p-323.417108-323.415621
-323.415422
-361.642683
-323.627865
-335.041925
3s-75.714688-75.713141
-75.713103
-85.589445-85.754097
3p-68.936746-68.935205
-68.935153
-77.961801
-69.886432
-72.312970
3d-56.264492-56.262967
-56.262880
-56.821425
-55.047252
-55.869432
4s-14.550578-14.549097
-14.548944
-17.006316-17.038864
4p-11.796784-11.795321
-11.795135
-13.911434
-12.075158
-12.615303
4d-6.813576-6.812157
-6.811889
-6.962500
-6.626648
-6.774071
5s-1.923072-1.922781
-1.920517
-2.263392-0.374466
5p-1.204182-1.204685
-1.200792
-1.423629
-1.199579
-2.267730
4f-0.525040-0.523957
-0.523063
-0.401425
-0.352846
-1.263220
6s-0.322487-0.333456
-0.304908
-0.350146-0.350156

 

Created October 15, 2015, Updated April 24, 2017