|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Lanthanum; La [Xe] 5d1 6s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -8217.575230 | -8217.579298 | -8478.132735 | -8473.978141 |
| Ekin | 8213.607378 | 8213.612422 | 9045.718274 | 8936.988405 |
| Ecoul | 3215.018109 | 3215.065667 | 3282.143276 | 3275.859442 |
| Eenuc | -19455.494762 | -19455.546080 | -20621.816733 | -20503.122928 |
| Exc | -190.705955 | -190.711308 | -184.177552 | -183.703061 |
| 1s | -1355.622446 | -1355.621523 | -1414.238370 | -1415.519182 |
| -1355.621542 | ||||
| 2s | -209.831151 | -209.830784 | -225.362814 | -225.648465 |
| -209.829679 | ||||
| 2p | -198.325243 | -198.324749 | -212.807534 | -202.570581 |
| -198.323898 | -197.780426 | |||
| 3s | -44.856283 | -44.855739 | -48.217421 | -48.277625 |
| -44.855024 | ||||
| 3p | -39.895838 | -39.895298 | -42.875827 | -40.878717 |
| -39.894572 | -39.946028 | |||
| 3d | -30.626696 | -30.626258 | -30.512299 | -30.177403 |
| -30.625322 | -29.882186 | |||
| 4s | -9.000543 | -9.000478 | -9.727067 | -9.738810 |
| -8.998866 | ||||
| 4p | -7.167724 | -7.167673 | -7.755776 | -7.324636 |
| -7.166038 | -7.127246 | |||
| 4d | -3.958010 | -3.958090 | -3.878919 | -3.818473 |
| -3.956200 | -3.769413 | |||
| 5s | -1.324936 | -1.330050 | -1.430505 | -1.432252 |
| -1.318100 | ||||
| 5p | -0.824498 | -0.830735 | -0.890466 | -0.825697 |
| -0.816518 | -0.796879 | |||
| 5d | -0.141085 | -0.148472 | -0.122652 | -0.118483 |
| -0.132171 | -0.115678 | |||
| 6s | -0.132233 | -0.136490 | -0.139768 | -0.139796 |
| -0.127232 | ||||
| Lanthanum; La+ [Xe] 5d2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -8217.386431 | -8217.403944 | -8477.902543 | -8473.748015 |
| Ekin | 8213.424455 | 8213.446472 | 9045.406072 | 8936.719354 |
| Ecoul | 3208.098914 | 3208.263141 | 3274.147185 | 3267.865581 |
| Eenuc | -19448.224175 | -19448.405940 | -20613.322039 | -20494.673290 |
| Exc | -190.685625 | -190.707617 | -184.133761 | -183.659660 |
| 1s | -1355.745732 | -1355.742512 | -1414.382499 | -1415.662856 |
| -1355.742613 | ||||
| 2s | -209.950231 | -209.948183 | -225.501831 | -225.787379 |
| -209.946058 | ||||
| 2p | -198.444608 | -198.442302 | -212.946943 | -202.709738 |
| -198.440678 | -197.919643 | |||
| 3s | -44.976537 | -44.974134 | -48.357297 | -48.417477 |
| -44.972790 | ||||
| 3p | -40.016074 | -40.013679 | -43.015680 | -41.018564 |
| -40.012315 | -40.085906 | |||
| 3d | -30.746528 | -30.744338 | -30.651767 | -30.316864 |
| -30.742557 | -30.021674 | |||
| 4s | -9.121635 | -9.120174 | -9.867545 | -9.879285 |
| -9.117125 | ||||
| 4p | -7.288798 | -7.287360 | -7.896232 | -7.465095 |
| -7.284276 | -7.267709 | |||
| 4d | -4.078965 | -4.077772 | -4.019203 | -3.958753 |
| -4.074222 | -3.909691 | |||
| 5s | -1.450975 | -1.459418 | -1.573704 | -1.575449 |
| -1.436388 | ||||
| 5p | -0.954402 | -0.965075 | -1.036644 | -0.972742 |
| -0.937295 | -0.944320 | |||
| 5d | -0.280144 | -0.294034 | -0.275127 | -0.270896 |
| -0.258932 | -0.268012 | |||