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Atomic Reference Data for Electronic Structure Calculations, Promethium
Promethium (Key to notation)
61 Pm [Xe] 4f5 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -9651.484134 | -9651.636319 | -10003.863756 | -9997.413383 |
| Ekin = | 9647.133137 | 9647.298194 | 10783.616266 | 10630.514309 |
| Ecoul = | 3806.516511 | 3807.735378 | 3889.128004 | 3880.708012 |
| Eenuc = | -22890.942295 | -22892.288824 | -24470.563306 | -24303.174656 |
| Exc = | -214.191488 | -214.381068 | -206.044719 | -205.461048 |
| 1s | -1562.980284 | -1562.957718 -1562.957717 | -1642.605146 | -1644.303545 |
| 2s | -245.970548 | -245.947297 -245.944487 | -267.311711 | -267.697674 |
| 2p | -233.455114 | -233.431709 -233.430053 | -253.430803 -233.064205 | -239.447431 |
| 3s | -53.429311 | -53.436081 -53.366937 | -58.303761 | -58.387642 |
| 3p | -47.921132 | -47.925312 -47.861671 | -52.298933 -48.20162 | -49.485002 |
| 3d | -37.625433 | -37.621911 -37.574516 | -37.683353 -36.790639 | -37.207597 |
| 4s | -10.422756 | -10.469433 -10.326580 | -11.572384 | -11.588854 |
| 4p | -8.320495 | -8.367273 -8.225010 | -9.281403 -8.380878 | -8.658468 |
| 4d | -4.596822 | -4.643721 -4.503197 | -4.593961 -4.433248 | -4.504790 |
| 4f | -0.200159 | -0.242988 -0.121765 | -0.100204 -0.082819 | -0.090438 |
| 5s | -1.372265 | -1.399612 -1.329513 | -1.534848 | -1.537165 |
| 5p | -0.817702 | -0.839798 -0.784108 | -0.919260 -0.798363 | -0.834715 |
| 6s | -0.127053 | -0.129575 -0.123824 | -0.134772 | -0.134788 |
61 Pm+ [Xe] 4f5 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -9651.273635 | -9651.436376 | -10003.641213 | -9997.190870 |
| Ekin = | 9646.936723 | 9647.115329 | 10783.377918 | 10630.290532 |
| Ecoul = | 3793.352109 | 3794.652257 | 3875.658397 | 3867.227788 |
| Eenuc = | -22877.512905 | -22878.954437 | -24456.775297 | -24289.390719 |
| Exc = | -214.049562 | -214.249525 | -205.902232 | -205.318472 |
| 1s | -1563.199510 | -1563.175654 -1563.175313 | -1642.829847 | -1644.528283 |
| 2s | -246.189114 | -246.164772 -246.161742 | -267.535089 | -267.921201 |
| 2p | -233.673776 | -233.649225 -233.647361 | -253.654372 -233.287683 | -239.671082 |
| 3s | -53.647155 | -53.653213 -53.583703 | -58.525715 | -58.609785 |
| 3p | -48.139008 | -48.142458 -48.078463 | -52.520954 -48.423585 | -49.707171 |
| 3d | -37.843393 | -37.839089 -37.791382 | -37.905478 -37.012740 | -37.429896 |
| 4s | -10.640883 | -10.686691 -10.543117 | -11.794861 | -11.811529 |
| 4p | -8.538661 | -8.584552 -8.441530 | -9.503971 -8.603590 | -8.881333 |
| 4d | -4.815071 | -4.861048 -4.719655 | -4.816913 -4.656250 | -4.727968 |
| 4f | -0.418165 | -0.460147 -0.336794 | -0.323452 -0.305987 | -0.313831 |
| 5s | -1.590630 | -1.616659 -1.544144 | -1.760416 | -1.762908 |
| 5p | -1.034939 | -1.056286 -0.996654 | -1.144263 -1.022904 | -1.059587 |
| 6s | -0.297376 | -0.309079 -0.276629 | -0.313969 | -0.314071 |
Created October 15, 2015, Updated September 4, 2024