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Atomic Reference Data for Electronic Structure Calculations, Zirconium
Zirconium | Key to notation | |||
| 40 Zr [Kr] 4d2 5s2 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -3536.737751 | -3536.757227 | -3590.981773 | -3590.562114 |
| Ekin = | 3534.124210 | 3534.147550 | 3701.937131 | 3682.931961 |
| Ecoul = | 1464.236106 | 1464.408352 | 1479.762803 | 1478.485579 |
| Eenuc = | -8426.900586 | -8427.089908 | -8666.747028 | -8646.186552 |
| Exc = | -108.197480 | -108.223220 | -105.934679 | -105.793101 |
| 1s | -639.292236 | -639.287374 -639.287427 | -651.299693 | -651.600432 |
| 2s | -87.237062 | -87.234936 -87.229321 | -90.341290 | -90.397890 |
| 2p | -80.010043 | -80.007226 -80.003000 | -82.836701 -79.706582 | -80.760475 |
| 3s | -14.230432 | -14.227694 -14.223725 | -14.787806 | -14.796077 |
| 3p | -11.514415 | -11.511865 -11.507511 | -11.976640 -11.477238 | -11.642923 |
| 3d | -6.544643 | -6.542856 -6.536921 | -6.481276 -6.389633 | -6.430540 |
| 4s | -1.918971 | -1.931667 -1.897000 | -1.998169 | -1.999072 |
| 4p | -1.186597 | -1.201029 -1.162960 | -1.238365 -1.172340 | -1.193806 |
| 4d | -0.150673 | -0.166507 -0.127459 | -0.140845 -0.136069 | -0.137946 |
| 5s | -0.162391 | -0.171319 -0.150253 | -0.168231 | -0.168254 |
| 40 Zr+ [Kr] 4d2 5s1 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
| Etot = | -3536.475952 | -3536.517146 | -3590.712330 | -3590.292671 |
| Ekin = | 3533.878440 | 3533.930377 | 3701.667540 | 3682.670265 |
| Ecoul = | 1454.555839 | 1454.759737 | 1469.979512 | 1468.701455 |
| Eenuc = | -8416.876136 | -8417.125219 | -8656.590148 | -8636.036682 |
| Exc = | -108.034095 | -108.082041 | -105.769234 | -105.627709 |
| 1s | -639.540293 | -639.534657 -639.533975 | -651.550783 | -651.851439 |
| 2s | -87.483082 | -87.480726 -87.474244 | -90.589909 | -90.646520 |
| 2p | -80.256222 | -80.253082 -80.248089 | -83.085509 -79.955345 | -81.009258 |
| 3s | -14.476636 | -14.473699 -14.468623 | -15.036594 | -15.044895 |
| 3p | -11.760604 | -11.757880 -11.752371 | -12.225409 -11.726000 | -11.891717 |
| 3d | -6.790691 | -6.788819 -6.781618 | -6.729876 -6.638232 | -6.679171 |
| 4s | -2.164511 | -2.178506 -2.138998 | -2.246301 | -2.247241 |
| 4p | -1.431897 | -1.447942 -1.403751 | -1.486333 -1.420252 | -1.441776 |
| 4d | -0.386045 | -0.406846 -0.350190 | -0.378066 -0.372852 | -0.374943 |
| 5s | -0.365257 | -0.383850 -0.329925 | -0.374812 | -0.374868 |
Created October 15, 2015, Updated April 14, 2017