Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Yttrium; Y  [Kr] 4d1 5s2
LDA LSD RLDA ScRLDA
Etot -3329.520604 -3329.525142 -3378.030204 -3377.673981
Ekin 3326.984254 3326.989782 3476.837608 3460.017556
Ecoul 1384.603788 1384.663406 1398.703210 1397.559798
Eenuc -7937.187681 -7937.250826 -8151.743067 -8133.552916
Exc -103.920964 -103.927504 -101.827955 -101.698418
1s -605.631981 -605.630296 -616.344879 -616.616721
-605.630355
2s -81.789102 -81.788453 -84.552543 -84.603040
-81.786362
2p -74.803201 -74.802287 -77.313923 -75.460167
-74.800732 -74.515446
3s -12.992217 -12.991310 -13.477985 -13.485139
-12.989836
3p -10.399926 -10.399089 -10.799420 -10.506650
-10.397473 -10.360925
3d -5.671499 -5.670962 -5.610158 -5.566395
-5.668732 -5.531402
4s -1.697124 -1.702817 -1.759572 -1.760330
-1.688259
4p -1.024490 -1.031230 -1.063152 -1.026671
-1.014616 -1.009027
4d -0.108691 -0.116558 -0.099743 -0.097770
-0.098390 -0.096514
5s -0.150727 -0.155925 -0.155081 -0.155102
-0.144191
Yttrium; Y+  [Kr] 5s2
LDA LSD RLDA ScRLDA
Etot -3329.271533 -3329.271533 -3377.795087 -3377.438820
Ekin 3326.758539 3326.758539 3476.653369 3459.819803
Ecoul 1371.080579 1371.080579 1385.411096 1384.264274
Eenuc -7923.484849 -7923.484849 -8138.318816 -8120.111887
Exc -103.625803 -103.625803 -101.540735 -101.411010
1s -605.987944 -605.987944 -616.693596 -616.965719
-605.987944
2s -82.152632 -82.152632 -84.909005 -84.959611
-82.152632
2p -75.166067 -75.166067 -77.669654 -75.816114
-75.166067 -74.871319
3s -13.352295 -13.352295 -13.831492 -13.838714
-13.352295
3p -10.760041 -10.760041 -11.152970 -10.860217
-10.760041 -10.714400
3d -6.032290 -6.032290 -5.964289 -5.920573
-6.032290 -5.885502
4s -2.043541 -2.043541 -2.101468 -2.102294
-2.043541
4p -1.363796 -1.363796 -1.398635 -1.361308
-1.363796 -1.343147
5s -0.380036 -0.380036 -0.385374 -0.385433
-0.380036