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Atomic Reference Data for Electronic Structure Calculations, Gadolinium
Gadolinium (Key to notation)
64 Gd [Xe] 4f7 5d1 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -10816.653877 | -10817.015588 | -11253.521213 | -11244.701678 |
| Ekin = | 10812.026730 | 10812.416901 | 12232.345224 | 12036.507074 |
| Ecoul = | 4273.725204 | 4275.692791 | 4373.774424 | 4363.353887 |
| Eenuc = | -25670.165341 | -25672.462978 | -27636.822576 | -27422.418209 |
| Exc = | -232.240470 | -232.662302 | -222.818285 | -222.144431 |
| 1s | -1728.625195 | -1728.588558 -1728.588559 | -1827.512561 | -1829.594357 |
| 2s | -275.363130 | -275.327223 -275.320070 | -302.005470 | -302.485364 |
| 2p | -262.081616 | -262.044950 -262.040430 | -287.077409 -261.791408 | -269.611367 |
| 3s | -60.764408 | -60.782510 -60.658331 | -66.969454 | -67.076417 |
| 3p | -54.836922 | -54.850217 -54.736224 | -60.443038 -55.253146 | -56.858628 |
| 3d | -43.754556 | -43.753962 -43.669173 | -43.898364 -42.761540 | -43.292147 |
| 4s | -11.986486 | -12.060812 -11.833326 | -13.467046 | -13.488617 |
| 4p | -9.669866 | -9.743881 -9.518093 | -10.919046 -9.756722 | -10.110469 |
| 4d | -5.531835 | -5.605206 -5.383254 | -5.537591 -5.326485 | -5.420580 |
| 4f | -0.489012 | -0.557719 -0.357123 | -0.348286 -0.320365 | -0.333196 |
| 5s | -1.608477 | -1.646978 -1.541969 | -1.822590 | -1.825720 |
| 5p | -0.978749 | -1.011172 -0.923668 | -1.116922 -0.956286 | -1.003941 |
| 5d | -0.127220 | -0.143619 -0.102139 | -0.105650 -0.095681 | -0.099570 |
| 6s | -0.143627 | -0.150526 -0.133598 | -0.156391 | -0.156413 |
64 Gd+ [Xe] 4f7 5d1 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -10816.420381 | -10816.800923 | -11253.270114 | -11244.450581 |
| Ekin = | 10811.808161 | 10812.222138 | 12232.067055 | 12036.249338 |
| Ecoul = | 4259.301541 | 4261.394792 | 4358.835185 | 4348.405888 |
| Eenuc = | -25655.441102 | -25657.887754 | -27621.511179 | -27407.118473 |
| Exc = | -232.088981 | -232.530099 | -222.661175 | -221.987333 |
| 1s | -1728.854049 | -1728.815448 -1728.815083 | -1827.750098 | -1829.831855 |
| 2s | -275.591167 | -275.553551 -275.546074 | -302.241625 | -302.721627 |
| 2p | -262.309723 | -262.271297 -262.266482 | -287.313685 -262.027607 | -269.847692 |
| 3s | -60.992235 | -61.008782 -60.884226 | -67.205191 | -67.312298 |
| 3p | -55.064763 | -55.076494 -54.962130 | -60.678796 -55.488882 | -57.094515 |
| 3d | -43.982393 | -43.980226 -43.895079 | -44.134099 -42.997269 | -43.528024 |
| 4s | -12.214348 | -12.287047 -12.058832 | -13.702881 | -13.724606 |
| 4p | -9.897725 | -9.970115 -9.743556 | -11.154891 -9.992595 | -10.346487 |
| 4d | -5.759667 | -5.831434 -5.608586 | -5.773459 -5.562359 | -5.656606 |
| 4f | -0.716631 | -0.783886 -0.581599 | -0.583979 -0.556034 | -0.569032 |
| 5s | -1.835634 | -1.872969 -1.764674 | -2.058401 | -2.061685 |
| 5p | -1.205229 | -1.236985 -1.144675 | -1.352300 -1.191272 | -1.239219 |
| 5d | -0.340887 | -0.361496 -0.301366 | -0.325099 -0.313548 | -0.318230 |
| 6s | -0.327016 | -0.342688 -0.296249 | -0.349842 | -0.349965 |
Created October 15, 2015, Updated September 4, 2024