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Atomic Reference Data for Electronic Structure Calculations, Terbium

Terbium

Key to notation
65 Tb [Xe] 4f9 6s2
EnergyLDALSDRLDAScRLDA
Etot =-11222.941975-11223.108038-11691.122751-11681.366585
Ekin =11218.20434911218.38297812744.67195212532.655261
Ecoul =4461.4815214462.3639674565.4247624554.327455
Eenuc =-26663.609136-26664.639800-28772.145665-28539.978120
Exc =-239.018708-239.215183-229.073799-228.371181
1s-1785.331942-1785.315755
-1785.315745
-1891.452864-1893.674390
2s-285.121013-285.105576
-285.101154
-313.800455-314.313726
2p-271.590585-271.574578
-271.571898
-298.519600
-271.393731
-279.742144
3s-62.851563-62.875000
-62.787923
-69.614117-69.728559
3p-56.785113-56.805076
-56.725249
-62.911572
-57.308299
-59.032854
3d-45.443863-45.453795
-45.394805
-45.676259
-44.447095
-45.019302
4s-12.120486-12.180788
-12.024894
-13.761724-13.784277
4p-9.735637-9.795624
-9.640917
-11.128417
-9.873696
-10.252858
4d-5.467662-5.526953
-5.374971
-5.516153
-5.288505
-5.389194
4f-0.256311-0.309644
-0.177029
-0.139876
-0.110906
-0.123712
5s-1.513669-1.541675
-1.476851
-1.739497-1.742537
5p-0.887230-0.909413
-0.858835
-1.028669
-0.867617
-0.914824
6s-0.131677-0.133768
-0.129356
-0.141152-0.141147
65 Tb+ [Xe] 4f9 6s1
EnergyLDALSDRLDAScRLDA
Etot =-11222.723412-11222.899249-11690.889131-11681.133026
Ekin =11218.00027511218.19148412744.41484212532.416804
Ecoul =4446.8256944447.8606004550.2486644539.135697
Eenuc =-26648.677157-26649.871656-28756.627919-28524.463579
Exc =-238.872225-239.079677-228.924718-228.221948
1s-1785.560738-1785.542254
-1785.541904
-1891.690206-1893.911806
2s-285.349123-285.331441
-285.326810
-314.036425-314.549907
2p-271.818797-271.800519
-271.797638
-298.755766
-271.629791
-279.978442
3s-63.078952-63.100240
-63.013016
-69.848678-69.963382
3p-57.012535-57.030345
-56.95036
-63.146204
-57.542867
-59.267702
3d-45.671370-45.679141
-45.619991
-45.910987
-44.681796
-45.254274
4s-12.348250-12.406339
-12.250128
-13.996833-14.019659
4p-9.963440-10.021219
-9.866158
-11.363605
-10.109052
-10.488434
4d-5.695544-5.752646
-5.600210
-5.751715
-5.524125
-5.625060
4f-0.484116-0.535522
-0.401518
-0.375890
-0.346863
-0.359955
5s-1.741853-1.768204
-1.701054
-1.977859-1.981130
5p-1.114277-1.135542
-1.081015
-1.266500
-1.104900
-1.152521
6s-0.309105-0.321192
-0.288882
-0.330047-0.330132

 

Created October 15, 2015, Updated April 24, 2017