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Atomic Reference Data for Electronic Structure Calculations, Samarium
Samarium (Key to notation)
62 Sm [Xe] 4f6 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -10031.259090 | -10031.483696 | -10410.180577 | -10403.010637 |
| Ekin = | 10026.812733 | 10027.055760 | 11252.096773 | 11085.764075 |
| Ecoul = | 3962.921783 | 3964.545812 | 4050.499508 | 4041.462756 |
| Eenuc = | -23800.753315 | -23802.569881 | -25501.109752 | -25319.183030 |
| Exc = | -220.240290 | -220.515387 | -211.667105 | -211.054438 |
| 1s | -1617.183426 | -1617.153484 -1617.153480 | -1702.874585 | -1704.693193 |
| 2s | -255.498846 | -255.468071 -255.464242 | -278.515205 | -278.930315 |
| 2p | -242.729726 | -242.698734 -242.696455 | -264.291343 -242.378584 | -249.216136 |
| 3s | -55.731133 | -55.738394 -55.650047 | -61.034322 | -61.125176 |
| 3p | -50.084260 | -50.088184 -50.006966 | -54.858318 -50.418981 | -51.803619 |
| 3d | -39.528656 | -39.522730 -39.462389 | -39.624800 -38.655428 | -39.107863 |
| 4s | -10.844667 | -10.899734 -10.724007 | -12.106389 | -12.124265 |
| 4p | -8.672685 | -8.727816 -8.552998 | -9.731834 -8.750785 | -9.051760 |
| 4d | -4.814978 | -4.870173 -4.697796 | -4.823664 -4.647668 | -4.725904 |
| 4f | -0.217760 | -0.268480 -0.119511 | -0.113589 -0.093594 | -0.102397 |
| 5s | -1.408552 | -1.440098 -1.357441 | -1.585793 | -1.588285 |
| 5p | -0.835987 | -0.861438 -0.796081 | -0.946807 -0.816537 | -0.855470 |
| 6s | -0.128259 | -0.131095 -0.124603 | -0.136363 | -0.136376 |
62 Sm+ [Xe] 4f6 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -10031.046484 | -10031.282335 | -10409.955229 | -10402.785325 |
| Ekin = | 10026.614320 | 10026.871613 | 11251.853950 | 11085.536719 |
| Ecoul = | 3949.384720 | 3951.109946 | 4036.598960 | 4027.550621 |
| Eenuc = | -23786.948370 | -23788.880547 | -25486.885407 | -25304.962699 |
| Exc = | -220.097153 | -220.383348 | -211.522732 | -210.909966 |
| 1s | -1617.405158 | -1617.373624 -1617.373282 | -1703.102666 | -1704.921317 |
| 2s | -255.719910 | -255.687754 -255.683707 | -278.741959 | -279.157230 |
| 2p | -242.950887 | -242.918457 -242.915973 | -264.518287 -242.605435 | -249.443172 |
| 3s | -55.951473 | -55.957740 -55.869033 | -61.259667 | -61.350724 |
| 3p | -50.304632 | -50.307542 -50.225976 | -55.083730 -50.644335 | -52.029193 |
| 3d | -39.749113 | -39.742120 -39.681473 | -39.850314 -38.880918 | -39.333564 |
| 4s | -11.065321 | -11.119207 -10.942777 | -12.332265 | -12.350353 |
| 4p | -8.893378 | -8.947309 -8.771752 | -9.957796 -8.976896 | -9.278037 |
| 4d | -5.035752 | -5.089710 -4.916489 | -5.050003 -4.874058 | -4.952484 |
| 4f | -0.438352 | -0.487875 -0.336813 | -0.340271 -0.320206 | -0.329243 |
| 5s | -1.629493 | -1.659340 -1.574276 | -1.814749 | -1.817427 |
| 5p | -1.055798 | -1.080132 -1.010798 | -1.175196 -1.044439 | -1.083723 |
| 6s | -0.300443 | -0.312496 -0.278652 | -0.318063 | -0.318163 |
Created October 15, 2015, Updated September 3, 2024