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Atomic Reference Data for Electronic Structure Calculations, Bismuth
Bismuth | Key to notation | |||
| 83 Bi [Xe] 4f14 5d10 6s2 6p3 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -20090.414449 | -20090.453943 | -21523.568903 | -21473.928782 |
| Ekin = | 20083.999522 | 20084.049302 | 25072.411183 | 24271.188070 |
| Ecoul = | 7989.999458 | 7990.617697 | 8285.370514 | 8250.008963 |
| Eenuc = | -47803.484105 | -47804.141155 | -54541.343838 | -53656.421789 |
| Exc = | -360.929324 | -360.979787 | -340.006762 | -338.704027 |
| 1s | -2975.550959 | -2975.543735 -2975.542382 | -3302.086274 | -3308.767700 |
| 2s | -502.950758 | -502.943206 -502.942647 | -593.426961 | -595.093629 |
| 2p | -484.716359 | -484.708988 -484.708043 | -570.461192 -486.404040 | -509.853412 |
| 3s | -120.613998 | -120.606635 -120.605837 | -143.308860 | -143.733840 |
| 3p | -111.883393 | -111.876088 -111.875166 | -132.886196 -114.043678 | -119.340536 |
| 3d | -95.532476 | -95.525117 -95.524284 | -96.921082 -92.902698 | -94.780745 |
| 4s | -27.070340 | -27.063374 -27.061927 | -32.859470 | -32.963243 |
| 4p | -23.218641 | -23.211718 -23.210188 | -28.318752 -23.663146 | -24.955275 |
| 4d | -16.084817 | -16.077931 -16.076332 | -16.257998 -15.384422 | -15.782515 |
| 4f | -6.382744 | -6.375924 -6.374212 | -5.728200 -5.526535 | -5.638061 |
| 5s | -4.611934 | -4.606612 -4.602514 | -5.758438 | -5.780180 |
| 5p | -3.293637 | -3.288694 -3.283907 | -4.176012 -3.270574 | -3.517451 |
| 5d | -1.139408 | -1.137372 -1.126794 | -1.063136 -0.952668 | -1.001713 |
| 6s | -0.426129 | -0.443921 -0.391121 | -0.536882 | -0.539987 |
| 6p | -0.180198 | -0.198520 -0.145543 | -0.228107 -0.156444 | -0.175191 |
| 83 Bi+ [Xe] 4f14 5d10 6s2 6p2 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
| Etot = | -20090.112070 | -20090.133387 | -21523.264151 | -21473.629506 |
| Ekin = | 20083.717848 | 20083.744728 | 25072.110579 | 24270.914141 |
| Ecoul = | 7965.697619 | 7965.936878 | 8260.495405 | 8225.231983 |
| Eenuc = | -47778.832411 | -47779.093930 | -54516.099651 | -53631.306294 |
| Exc = | -360.695126 | -360.721063 | -339.770485 | -338.469336 |
| 1s | -2975.848322 | -2975.845728 -2975.844648 | -3302.390801 | -3309.070755 |
| 2s | -503.247222 | -503.244341 -503.243893 | -593.730268 | -595.395659 |
| 2p | -485.012951 | -485.010219 -485.009462 | -570.764739 -486.707425 | -510.155556 |
| 3s | -120.910218 | -120.907473 -120.906835 | -143.611889 | -144.035631 |
| 3p | -112.179641 | -112.176943 -112.176205 | -133.189263 -114.346713 | -119.642341 |
| 3d | -95.828713 | -95.825974 -95.825306 | -97.224078 -93.205686 | -95.082503 |
| 4s | -27.366348 | -27.363906 -27.362748 | -33.162333 | -33.264876 |
| 4p | -23.514648 | -23.512239 -23.511015 | -28.621619 | -25.256891 |
| 4d | -16.380804 | -16.378424 -16.377146 | -16.560808 -15.687222 | -16.084093 |
| 4f | -6.678701 | -6.676372 -6.675003 | -6.030968 -5.829296 | -5.939600 |
| 5s | -4.907088 | -4.905900 -4.902616 | -6.060710 | -6.081233 |
| 5p | -3.588638 | -3.587748 -3.583905 | -4.478231 -3.572664 | -3.818372 |
| 5d | -1.433137 | -1.434526 -1.426094 | -1.363866 -1.253006 | -1.301118 |
| 6s | -0.695853 | -0.712523 -0.671020 | -0.819687 | -0.822364 |
| 6p | -0.430506 | -0.447749 -0.404726 | -0.493083 -0.407248 | -0.430169 |
Created October 15, 2015, Updated April 21, 2017