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Atomic Reference Data for Electronic Structure Calculations, Lutetium
Lutetium (Key to notation)
71 Lu [Xe] 4f14 5d1 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -13848.230375 | -13848.234767 | -14545.319287 | -14527.905717 |
| Ekin = | 13842.903527 | 13842.908899 | 16158.235835 | 15821.446163 |
| Ecoul = | 5575.225315 | 5575.325406 | 5721.337470 | 5704.906130 |
| Eenuc = | -32987.406799 | -32987.510311 | -36159.025837 | -35789.285476 |
| Exc = | -278.952417 | -278.958760 | -265.866754 | -264.972535 |
| 1s | -2146.885351 | -2146.883867 -2146.883885 | -2305.481882 | -2308.736713 |
| 2s | -349.390492 | -349.389452 -349.388567 | -392.705798 | -393.475057 |
| 2p | -334.330902 | -334.329765 -334.329072 | -375.160955 -334.593273 | -346.712272 |
| 3s | -78.462398 | -78.461003 -78.460866 | -89.016139 | -89.194032 |
| 3p | -71.538779 | -71.537396 -71.537233 | -81.194003 -72.533884 | -75.124302 |
| 3d | -58.592982 | -58.591730 -58.591297 | -59.172759 -57.271460 | -58.153077 |
| 4s | -15.083370 | -15.082157 -15.081670 | -17.687532 | -17.723533 |
| 4p | -12.250904 | -12.249718 -12.249176 | -14.493701 -12.514442 | -13.094483 |
| 4d | -7.113364 | -7.112289 -7.111524 | -7.239717 -6.876613 | -7.036709 |
| 4f | -0.568096 | -0.567934 -0.565349 | -0.397273 -0.341167 | -0.366994 |
| 5s | -1.872086 | -1.876469 -1.864780 | -2.232993 | -2.238083 |
| 5p | -1.111991 | -1.117684 -1.103387 | -1.346093 -1.093509 | -1.165174 |
| 5d | -0.103686 | -0.111317 -0.093727 | -0.078660 -0.066682 | -0.071136 |
| 6s | -0.155112 | -0.160590 -0.148225 | -0.175772 | -0.175779 |
71 Lu+[Xe] 4f14 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -13847.987344 | -13847.987344 | -14545.116593 | -14527.703165 |
| Ekin = | 13842.683775 | 13842.683775 | 16158.134713 | 15821.307395 |
| Ecoul = | 5551.007309 | 5551.007309 | 5698.318737 | 5681.854107 |
| Eenuc = | -32963.011851 | -32963.011851 | -36135.963050 | -35766.152630 |
| Exc = | -278.666577 | -278.666577 | -265.606994 | -264.712037 |
| 1s | -2147.231189 | -2147.231189 -2147.231189 | -2305.808999 | -2309.064571 |
| 2s | -349.738581 | -349.738581 -349.738581 | -393.035350 | -393.805118 |
| 2p | -334.678984 | -334.678984 -334.678984 | -375.490419 -334.922830 | -347.042320 |
| 3s | -78.808222 | -78.808222 -78.808222 | -89.343441 | -89.521821 |
| 3p | -71.884672 | -71.884672 -71.884672 | -81.521408 -72.861188 | -75.452119 |
| 3d | -58.939380 | -58.939380 -58.939380 | -59.500586 -57.599227 | -58.481347 |
| 4s | -15.430168 | -15.430168 -15.430168 | -18.015714 | -18.052193 |
| 4p | -12.597823 | -12.597823 -12.597823 | -14.822000 -12.843084 | -13.423489 |
| 4d | -7.460601 | -7.460601 -7.460601 | -7.568752 -7.205776 | -7.366286 |
| 4f | -0.915053 | -0.915053 -0.915053 | -0.726565 -0.670382 | -0.696705 |
| 5s | -2.216157 | -2.216157 -2.216157 | -2.564327 | -2.569851 |
| 5p | -1.449898 | -1.449898 -1.449898 | -1.673942 -1.418107 | -1.491257 |
| 6s | -0.386794 | -0.386794 -0.386794 | -0.413783 | -0.414003 |
Created October 15, 2015, Updated September 4, 2024