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Atomic Reference Data for Electronic Structure Calculations, Yttrium

Yttrium

Key to notation
39 Y [Kr] 4d1 5s2
EnergyLDALSDRLDAScRLDA
Etot =-3329.520604-3329.525142-3378.030204-3377.673981
Ekin =3326.9842543326.9897823476.8376083460.017556
Ecoul =1384.6037881384.6634061398.7032101397.559798
Eenuc =-7937.187681-7937.250826-8151.743067-8133.552916
Exc =-103.920964-103.927504-101.827955-101.698418
1s-605.631981-605.630296
-605.630355
-616.344879-616.616721
2s-81.789102-81.788453
-81.786362
-84.552543-84.603040
2p-74.803201-74.802287
-74.800732
-77.313923
-74.515446
-75.460167
3s-12.992217-12.991310
-12.989836
-13.477985-13.485139
3p-10.399926-10.399089
-10.397473
-10.799420
-10.360925
-10.506650
3d-5.671499-5.670962
-5.668732
-5.610158
-5.531402
-5.566395
4s-1.697124-1.702817
-1.688259
-1.759572-1.760330
4p-1.024490-1.031230
-1.014616
-1.063152
-1.009027
-1.026671
4d-0.108691-0.116558
-0.098390
-0.099743
-0.096514
-0.097770
5s-0.150727-0.155925
-0.144191
-0.155081-0.155102
39 Y+ [Kr] 5s2
EnergyLDALSDRLDAScRLDA
Etot =-3329.271533-3329.271533-3377.795087-3377.438820
Ekin =3326.7585393326.7585393476.6533693459.819803
Ecoul =1371.0805791371.0805791385.4110961384.264274
Eenuc =-7923.484849-7923.484849-8138.318816-8120.111887
Exc =-103.625803-103.625803-101.540735-101.411010
1s-605.987944-605.987944
-605.987944
-616.693596-616.965719
2s-82.152632-82.152632
-82.152632
-84.909005-84.959611
2p-75.166067-75.166067
-75.166067
-77.669654
-74.871319
-75.816114
3s-13.352295-13.352295
-13.352295
-13.831492-13.838714
3p-10.760041-10.760041
-10.760041
-11.152970
-10.714400
-10.860217
3d-6.032290-6.032290
-6.032290
-5.964289
-5.885502
-5.920573
4s-2.043541-2.043541
-2.043541
-2.101468-2.102294
4p-1.363796-1.363796
-1.363796
-1.398635
-1.343147
-1.361308
5s-0.380036-0.380036
-0.380036
-0.385374-0.385433

 

Created October 15, 2015, Updated April 19, 2017