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Atomic Reference Data for Electronic Structure Calculations, Ytterbium
Ytterbium (Key to notation)
70 Yb [Xe] 4f14 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -13388.048594 | -13388.048594 | -14041.650863 | -14025.793582 |
| Ekin = | 13382.810298 | 13382.810298 | 15546.613833 | 15234.355561 |
| Ecoul = | 5393.365097 | 5393.365097 | 5529.800732 | 5514.470370 |
| Eenuc = | -31891.798397 | -31891.798397 | -34858.209836 | -34515.623125 |
| Exc = | -272.425592 | -272.425592 | -259.855592 | -258.996388 |
| 1s | -2084.069389 | -2084.069389 -2084.069389 | -2232.744223 | -2235.800647 |
| 2s | -337.978976 | -337.978976 -337.978976 | -378.542000 | -379.260622 |
| 2p | -323.178219 | -323.178219 -323.178219 | -361.392890 -323.378212 | -334.791849 |
| 3s | -75.476630 | -75.476630 -75.476630 | -85.341399 | -85.505588 |
| 3p | -68.698655 | -68.698655 -68.698655 | -77.713674 -69.638385 | -72.064438 |
| 3d | -56.026315 | -56.026315 -56.026315 | -56.573203 -54.799064 | -55.620770 |
| 4s | -14.312076 | -14.312076 -14.312076 | -16.757710 | -16.789777 |
| 4p | -11.558246 | -11.558246 -11.558246 | -13.662756 -11.826261 | -12.365995 |
| 4d | -6.574963 | -6.574963 -6.574963 | -6.713410 -6.377479 | -6.524460 |
| 4f | -0.286408 | -1.683886 -1.683886 | -2.010734 | -0.124297 |
| 5s | -1.683886 | -0.966137 -0.966137 | -1.171334 -0.947869 | -2.014692 |
| 5p | -0.966137 | -0.286408 -0.286408 | -0.151680 -0.103151 | -1.010943 |
| 6s | -0.136989 | -0.136989 -0.136989 | -0.149522 | -0.149437 |
70 Yb+ [Xe] 4f14 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -13387.820814 | -13387.827982 | -14041.403192 | -14025.546074 |
| Ekin = | 13382.597446 | 13382.607422 | 15546.328629 | 15234.096442 |
| Ecoul = | 5376.825175 | 5376.930340 | 5512.495434 | 5497.135263 |
| Eenuc = | -31874.969184 | -31875.082432 | -34840.526634 | -34497.936728 |
| Exc = | -272.274251 | -272.283312 | -259.700621 | -258.841051 |
| 1s | -2084.308883 | -2084.307451 -2084.307105 | -2232.995325 | -2236.051957 |
| 2s | -338.217756 | -338.216276 -338.216071 | -378.791569 | -379.510579 |
| 2p | -323.417108 | -323.415621 -323.415422 | -361.642683 -323.627865 | -335.041925 |
| 3s | -75.714688 | -75.713141 -75.713103 | -85.589445 | -85.754097 |
| 3p | -68.936746 | -68.935205 -68.935153 | -77.961801 -69.886432 | -72.312970 |
| 3d | -56.264492 | -56.262967 -56.262880 | -56.821425 -55.047252 | -55.869432 |
| 4s | -14.550578 | -14.549097 -14.548944 | -17.006316 | -17.038864 |
| 4p | -11.796784 | -11.795321 -11.795135 | -13.911434 -12.075158 | -12.615303 |
| 4d | -6.813576 | -6.812157 -6.811889 | -6.962500 -6.626648 | -6.774071 |
| 5s | -1.923072 | -1.922781 -1.920517 | -2.263392 | -0.374466 |
| 5p | -1.204182 | -1.204685 -1.200792 | -1.423629 -1.199579 | -2.267730 |
| 4f | -0.525040 | -0.523957 -0.523063 | -0.401425 -0.352846 | -1.263220 |
| 6s | -0.322487 | -0.333456 -0.304908 | -0.350146 | -0.350156 |
Created October 15, 2015, Updated September 3, 2024