|
Atomic: M.A.C. | Reference
|
| 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 | ||||