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Atomic Reference Data for Electronic Structure Calculations, Antimony
Antimony (Key to notation)
51 Sb [Kr] 4d10 5s2 5p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6310.376268 | -6310.419326 | -6469.046105 | -6467.030198 |
| Ekin = | 6306.857860 | 6306.911765 | 6807.128871 | 6745.014139 |
| Ecoul = | 2544.726589 | 2545.165680 | 2586.194473 | 2582.457965 |
| Eenuc = | -15001.364743 | -15001.845687 | -15706.488195 | -15638.946346 |
| Exc = | -160.595974 | -160.651084 | -155.881254 | -155.555956 |
| 1s | -1070.823495 | -1070.815304 -1070.812860 | -1106.483205 | -1107.285797 |
| 2s | -159.171745 | -159.163044 -159.161890 | -168.555568 | -168.725279 |
| 2p | -149.214271 | -149.205911 -149.204032 | -157.911924 -148.744620 | -151.729267 |
| 3s | -31.098242 | -31.090245 -31.088024 | -33.043537 | -33.075360 |
| 3p | -26.956184 | -26.948273 -26.945864 | -28.655649 -26.963213 | -27.510672 |
| 3d | -19.239895 | -19.231861 -19.229660 | -19.149581 -18.796069 | -18.958985 |
| 4s | -5.049640 | -5.043457 -5.038484 | -5.435757 | -5.440505 |
| 4p | -3.646579 | -3.640782 -3.635089 | -3.945024 -3.628270 | -3.728492 |
| 4d | -1.297338 | -1.293993 -1.283407 | -1.261711 -1.215797 | -1.235331 |
| 5s | -0.445605 | -0.465139 -0.406132 | -0.479158 | -0.479614 |
| 5p | -0.185623 | -0.205259 -0.147478 | -0.199446 -0.176336 | -0.183494 |
51 Sb+ [Kr] 4d10 5s2 5p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6310.061853 | -6310.085269 | -6468.732585 | -6466.717310 |
| Ekin = | 6306.564666 | 6306.593985 | 6806.837648 | 6744.724295 |
| Ecoul = | 2528.997424 | 2529.168965 | 2570.360444 | 2566.629662 |
| Eenuc = | -14985.270697 | -14985.466463 | -15690.292341 | -15622.758079 |
| Exc = | -160.353245 | -160.381755 | -155.638337 | -155.313188 |
| 1s | -1071.139758 | -1071.136925 -1071.134968 | -1106.801514 | -1107.603947 |
| 2s | -159.486412 | -159.483122 -159.482193 | -168.872212 | -169.041791 |
| 2p | -149.529165 | -149.526155 -149.524647 | -158.228854 -149.061475 | -152.046010 |
| 3s | -31.412395 | -31.409632 -31.407851 | -33.359683 | -33.391386 |
| 3p | -27.270374 | -27.267682 -27.265750 | -28.971836 -27.279373 | -27.826720 |
| 3d | -19.554069 | -19.551281 -19.549515 | -19.465710 -19.112191 | -19.274990 |
| 4s | -5.362715 | -5.361324 -5.357329 | -5.750940 | -5.755573 |
| 4p | -3.959516 | -3.958432 -3.953852 | -4.260109 -3.943280 | -4.043412 |
| 4d | -1.609223 | -1.610069 -1.601594 | -1.575654 -1.529635 | -1.549107 |
| 5s | -0.730142 | -0.748679 -0.702032 | -0.768118 | -0.768573 |
| 5p | -0.449844 | -0.468613 -0.421322 | -0.468508 -0.440556 | -0.449293 |
Created October 15, 2015, Updated September 4, 2024