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Atomic Reference Data for Electronic Structure Calculations, Holmium
Holmium (Key to notation)
67 Ho [Xe] 4f11 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -12061.770549 | -12061.832318 | -12598.221653 | -12586.327154 |
| Ekin = | 12056.834803 | 12056.901019 | 13816.190980 | 13568.068898 |
| Ecoul = | 4818.796620 | 4819.075824 | 4934.922054 | 4922.259676 |
| Eenuc = | -28685.338027 | -28685.673127 | -31108.212282 | -30836.297893 |
| Exc = | -252.063945 | -252.136035 | -241.122405 | -240.357836 |
| 1s | -1902.051908 | -1902.046807 -1902.046801 | -2023.824663 | -2026.353643 |
| 2s | -305.739294 | -305.735313 -305.732162 | -338.777190 | -339.365803 |
| 2p | -291.700994 | -291.696492 -291.694571 | -322.766138 -291.640013 | -301.127794 |
| 3s | -67.785492 | -67.807687 -67.750556 | -75.680347 | -75.812989 |
| 3p | -61.436304 | -61.456139 -61.403837 | -68.615231 -62.109415 | -64.093076 |
| 3d | -49.565996 | -49.579094 -49.540542 | -49.909838 -48.480569 | -49.144633 |
| 4s | -12.985498 | -13.028133 -12.931789 | -14.920378 | -14.946467 |
| 4p | -10.455303 | -10.497615 -10.402091 | -12.107242 -10.640301 | -11.078862 |
| 4d | -5.906195 | -5.947826 -5.854070 | -5.986655 -5.719263 | -5.837062 |
| 4f | -0.272677 | -0.309738 -0.227415 | -0.148512 -0.112467 | -0.128354 |
| 5s | -1.582088 | -1.599612 -1.562101 | -1.844941 | -1.848358 |
| 5p | -0.919463 | -0.933152 -0.904095 | -1.084230 -0.900063 | -0.953285 |
| 6s | -0.133845 | -0.135006 -0.132640 | -0.144415 | -0.144389 |
67 Ho+ [Xe] 4f11 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -12061.548220 | -12061.618462 | -12597.982497 | -12586.088090 |
| Ekin = | 12056.627145 | 12056.704598 | 13815.923406 | 13567.822574 |
| Ecoul = | 4803.391100 | 4803.808303 | 4918.896943 | 4906.214797 |
| Eenuc = | -28669.651038 | -28670.133742 | -31091.832131 | -30819.919527 |
| Exc = | -251.915426 | -251.997621 | -240.970714 | -240.205935 |
| 1s | -1902.285117 | -1902.278015 -1902.277665 | -2024.067708 | -2026.596799 |
| 2s | -305.971807 | -305.965814 -305.962457 | -339.018810 | -339.607686 |
| 2p | -291.933611 | -291.927084 -291.924963 | -323.007965 -291.881722 | -301.369794 |
| 3s | -68.017285 | -68.037459 -67.980255 | -75.920529 | -76.053492 |
| 3p | -61.668130 | -61.685948 -61.633560 | -68.855487 -62.349602 | -64.333603 |
| 3d | -49.797906 | -49.808995 -49.770331 | -50.150189 -48.720891 | -49.385286 |
| 4s | -13.217696 | -13.258320 -13.161773 | -15.161116 | -15.187540 |
| 4p | -10.687539 | -10.727853 -10.632090 | -12.348055 -10.881300 | -11.320136 |
| 4d | -6.138508 | -6.178177 -6.084090 | -6.227852 -5.960525 | -6.078627 |
| 4f | -0.504958 | -0.540378 -0.456957 | -0.390234 -0.354136 | -0.370363 |
| 5s | -1.814802 | -1.831271 -1.791468 | -2.089180 | -2.092872 |
| 5p | -1.151036 | -1.164447 -1.131474 | -1.327990 -1.143248 | -1.196935 |
| 6s | -0.314577 | -0.326212 -0.295756 | -0.338002 | -0.338067 |
Created October 15, 2015, Updated September 4, 2024