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Atomic Reference Data for Electronic Structure Calculations, Praseodymium
Praseodymium (Key to notation)
59 Pr [Xe] 4f3 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -8917.664369 | -8917.715777 | -9221.365895 | -9216.171403 |
| Ekin = | 8913.501128 | 8913.557171 | 9888.073716 | 9758.787593 |
| Ecoul = | 3508.213147 | 3508.760410 | 3581.618082 | 3574.336016 |
| Eenuc = | -21136.965209 | -21137.552323 | -22495.980985 | -22354.745678 |
| Exc = | -202.413435 | -202.481035 | -195.076708 | -194.549335 |
| 1s | -1457.338067 | -1457.327886 -1457.327890 | -1525.849147 | -1527.326295 |
| 2s | -227.426363 | -227.415839 -227.414619 | -245.706737 | -246.039228 |
| 2p | -215.418313 | -215.407718 -215.407023 | -232.498913 -214.962763 | -220.506156 |
| 3s | -48.924994 | -48.930241 -48.894704 | -53.019669 | -53.090791 |
| 3p | -43.692548 | -43.696493 -43.663692 | -47.351116 -43.875357 | -44.972935 |
| 3d | -33.913996 | -33.913993 -33.889431 | -33.904279 -33.151144 | -33.503301 |
| 4s | -9.577447 | -9.606341 -9.526174 | -10.521410 | -10.535271 |
| 4p | -7.613108 | -7.642143 -7.562056 | -8.394068 -7.640263 | -7.874737 |
| 4d | -4.154228 | -4.183470 -4.103897 | -4.129796 -3.997039 | -4.056262 |
| 4f | -0.155138 | -0.181456 -0.113093 | -0.063783 -0.051154 | -0.056593 |
| 5s | -1.296106 | -1.314144 -1.270333 | -1.431036 | -1.433017 |
| 5p | -0.778046 | -0.792704 -0.757460 | -0.862043 -0.758830 | -0.790223 |
| 6s | -0.124465 | -0.126268 -0.122207 | -0.131544 | -0.131564 |
59 Pr+ [Xe] 4f3 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -8917.458395 | -8917.518819 | -9221.149206 | -9215.954738 |
| Ekin = | 8913.309005 | 8913.376962 | 9887.844063 | 9758.570943 |
| Ecoul = | 3495.795333 | 3496.388638 | 3569.039326 | 3561.748011 |
| Eenuc = | -21124.288658 | -21124.933890 | -22483.093706 | -22341.862252 |
| Exc = | -202.274074 | -202.350529 | -194.938890 | -194.411440 |
| 1s | -1457.552000 | -1457.541088 -1457.540746 | -1526.066262 | -1527.543440 |
| 2s | -227.639668 | -227.628574 -227.627130 | -245.922516 | -246.255140 |
| 2p | -215.631707 | -215.620494 -215.619587 | -232.714886 -215.178650 | -220.722199 |
| 3s | -49.137596 | -49.142623 -49.106708 | -53.233954 | -53.305246 |
| 3p | -43.905181 | -43.908887 -43.875721 | -47.565470 -44.089654 | -45.187419 |
| 3d | -34.126712 | -34.126421 -34.101535 | -34.118744 -33.365586 | -33.717922 |
| 4s | -9.790245 | -9.818838 -9.737909 | -10.736198 | -10.750239 |
| 4p | -7.825942 | -7.854664 -7.773774 | -8.608958 -7.855291 | -8.089901 |
| 4d | -4.367138 | -4.396047 -4.315549 | -4.345101 -4.212393 | -4.271773 |
| 4f | -0.367585 | -0.393763 -0.323115 | -0.279211 -0.266462 | -0.272126 |
| 5s | -1.508969 | -1.526472 -1.480218 | -1.649090 | -1.651231 |
| 5p | -0.989774 | -1.004448 -0.965323 | -1.079565 -0.975952 | -1.007640 |
| 6s | -0.290789 | -0.301686 -0.272352 | -0.305351 | -0.305455 |
Created October 15, 2015, Updated September 4, 2024