|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Erbium; Er [Xe] 4f12 6s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -12494.718304 | -12494.746152 | -13068.169202 | -13055.061842 |
| Ekin | 12489.682402 | 12489.712207 | 14376.130835 | 14108.042664 |
| Ecoul | 5005.110005 | 5005.227549 | 5127.726897 | 5114.219595 |
| Eenuc | -29730.765707 | -29730.908576 | -32324.747955 | -32030.841083 |
| Exc | -258.745003 | -258.777332 | -247.278978 | -246.483018 |
| 1s | -1961.799176 | -1961.797035 | -2092.062806 | -2094.758337 |
| -1961.797030 | ||||
| 2s | -316.310631 | -316.309432 | -351.719264 | -352.348833 |
| -316.307167 | ||||
| 2p | -302.018270 | -302.016669 | -335.334797 | -312.136138 |
| -302.015286 | -302.036272 | |||
| 3s | -70.310142 | -70.327259 | -78.823733 | -78.966296 |
| -70.287661 | ||||
| 3p | -63.818655 | -63.834113 | -71.573655 | -66.698513 |
| -63.797882 | -64.574810 | |||
| 3d | -51.682149 | -51.692892 | -52.088642 | -51.264473 |
| -51.666213 | -50.550603 | |||
| 4s | -13.423547 | -13.453738 | -15.518822 | -15.546812 |
| -13.388718 | ||||
| 4p | -10.819574 | -10.849515 | -12.613406 | -11.501076 |
| -10.785065 | -11.030459 | |||
| 4d | -6.127443 | -6.156868 | -6.225804 | -6.063848 |
| -6.093618 | -5.936804 | |||
| 4f | -0.278577 | -0.304697 | -0.150730 | -0.128341 |
| -0.249010 | -0.110786 | |||
| 5s | -1.616073 | -1.627896 | -1.899052 | -1.902656 |
| -1.603272 | ||||
| 5p | -0.935202 | -0.944381 | -1.112665 | -0.972445 |
| -0.925366 | -0.916053 | |||
| 6s | -0.134905 | -0.135650 | -0.146084 | -0.146042 |
| -0.134146 | ||||
| Erbium; Er+ [Xe] 4f12 6s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -12494.494134 | -12494.529960 | -13067.927245 | -13054.819994 |
| Ekin | 12489.472991 | 12489.513543 | 14375.857670 | 14107.792222 |
| Ecoul | 4989.327804 | 4989.572694 | 5111.276003 | 5097.746242 |
| Eenuc | -29714.699413 | -29714.978633 | -32307.934808 | -32014.028561 |
| Exc | -258.595516 | -258.637565 | -247.126110 | -246.329898 |
| 1s | -1962.034521 | -1962.030569 | -2092.308599 | -2095.004265 |
| -1962.030220 | ||||
| 2s | -316.545274 | -316.542237 | -351.963601 | -352.593466 |
| -316.539767 | ||||
| 2p | -302.253018 | -302.249571 | -335.579345 | -312.380888 |
| -302.247987 | -302.280695 | |||
| 3s | -70.544064 | -70.559309 | -79.066608 | -79.209531 |
| -70.519655 | ||||
| 3p | -64.052610 | -64.066201 | -71.816606 | -66.941770 |
| -64.029900 | -64.817688 | |||
| 3d | -51.916190 | -51.925077 | -52.331688 | -51.507857 |
| -51.898298 | -50.793618 | |||
| 4s | -13.657889 | -13.686238 | -15.762256 | -15.790620 |
| -13.621042 | ||||
| 4p | -11.053953 | -11.082068 | -12.856914 | -11.745091 |
| -11.017408 | -11.274163 | |||
| 4d | -6.361899 | -6.389539 | -6.469703 | -6.308156 |
| -6.325988 | -6.180772 | |||
| 4f | -0.513018 | -0.537684 | -0.395194 | -0.373129 |
| -0.480987 | -0.355198 | |||
| 5s | -1.850983 | -1.862027 | -2.146147 | -2.150054 |
| -1.835123 | ||||
| 5p | -1.168969 | -1.178156 | -1.359313 | -1.219006 |
| -1.155235 | -1.162119 | |||
| 6s | -0.317249 | -0.328652 | -0.342011 | -0.342062 |
| -0.298921 | ||||