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Atomic Reference Data for Electronic Structure Calculations, Dysprosium
Dysprosium (Key to notation)
66 Dy [Xe] 4f10 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -11637.869664 | -11637.977781 | -12139.257851 | -12128.478118 |
| Ekin = | 11633.033352 | 11633.149447 | 13272.514677 | 13043.057325 |
| Ecoul = | 4637.607532 | 4638.134758 | 4747.510671 | 4735.651061 |
| Eenuc = | -27663.021946 | -27663.646414 | -29924.229269 | -29672.866007 |
| Exc = | -245.488603 | -245.615571 | -235.053929 | -234.320497 |
| 1s | -1843.229585 | -1843.219930 -1843.219922 | -1956.961155 | -1959.332269 |
| 2s | -295.342856 | -295.334270 -295.330399 | -326.139603 | -326.689487 |
| 2p | -281.558531 | -281.549366 -281.547012 | -310.496347 -281.426059 | -290.330335 |
| 3s | -65.299442 | -65.323920 -65.250916 | -72.611166 | -72.734443 |
| 3p | -59.091931 | -59.113442 -59.046564 | -65.728536 -59.687473 | -61.538169 |
| 3d | -47.486700 | -47.499696 -47.450342 | -47.772592 -46.446208 | -47.063082 |
| 4s | -12.551251 | -12.604100 -12.477397 | -14.334942 | -14.359219 |
| 4p | -10.094091 | -10.146590 -10.020917 | -11.612491 -10.254847 | -10.662943 |
| 4d | -5.686352 | -5.738099 -5.614714 | -5.750219 -5.503261 | -5.612281 |
| 4f | -0.265302 | -0.311560 -0.203542 | -0.144947 -0.112556 | -0.126861 |
| 5s | -1.547977 | -1.570946 -1.520067 | -1.791804 | -1.795032 |
| 5p | -0.903490 | -0.921551 -0.882003 | -1.056266 -0.883940 | -0.934101 |
| 6s | -0.132769 | -0.134379 -0.131053 | -0.142773 | -0.142758 |
66 Dy+ [Xe] 4f10 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -11637.649202 | -11637.766379 | -12139.021472 | -12128.241814 |
| Ekin = | 11632.827471 | 11632.955398 | 13272.252442 | 13042.814990 |
| Ecoul = | 4622.577412 | 4623.251758 | 4731.910398 | 4720.033258 |
| Eenuc = | -27647.713000 | -27648.494957 | -29908.280813 | -29656.920173 |
| Exc = | -245.341085 | -245.478579 | -234.903500 | -234.169889 |
| 1s | -1843.460613 | -1843.448783 -1843.448433 | -1957.201385 | -1959.572590 |
| 2s | -295.573193 | -295.562446 -295.558367 | -326.378437 | -326.928556 |
| 2p | -281.788971 | -281.777627 -281.775072 | -310.735382 -281.664983 | -290.569521 |
| 3s | -65.529058 | -65.551408 -65.478301 | -72.848579 | -72.972145 |
| 3p | -59.321580 | -59.340963 -59.273974 | -65.966022 -59.924892 | -61.775895 |
| 3d | -47.716434 | -47.727303 -47.677818 | -48.010173 -46.683761 | -47.300933 |
| 4s | -12.781258 | -12.831956 -12.705008 | -14.572908 | -14.597486 |
| 4p | -10.324136 | -10.374494 -10.248540 | -11.850534 -10.493067 | -10.901407 |
| 4d | -5.916476 | -5.966112 -5.842348 | -5.988640 -5.741744 | -5.851035 |
| 4f | -0.495373 | -0.539820 -0.430585 | -0.383855 -0.351410 | -0.366024 |
| 5s | -1.778451 | -1.800069 -1.746884 | -2.033135 | -2.036614 |
| 5p | -1.132824 | -1.150298 -1.106820 | -1.297089 -1.124200 | -1.174800 |
| 6s | -0.311865 | -0.323731 -0.292429 | -0.334018 | -0.334094 |
Created October 15, 2015, Updated September 4, 2024