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Atomic Reference Data for Electronic Structure Calculations, Astatine
Astatine (Key to notation)
85 At [Xe] 4f14 5d10 6s2 6p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -21261.555215 | -21261.559507 | -22865.077401 | -22806.622360 |
| Ekin = | 21254.968349 | 21254.973586 | 26889.178263 | 25968.367009 |
| Ecoul = | 8414.956548 | 8415.002026 | 8745.233662 | 8705.032520 |
| Eenuc = | -50556.606342 | -50556.656150 | -58147.106215 | -57129.005175 |
| Exc = | -374.873771 | -374.878969 | -352.383112 | -351.016713 |
| 1s | -3127.390276 | -3127.390020 -3127.389361 | -3492.722747 | -3500.223587 |
| 2s | -531.818350 | -531.817931 -531.817614 | -633.276697 | -635.166109 |
| 2p | -513.044243 | -513.043911 -513.043417 | -609.261271 -515.071968 | -541.012473 |
| 3s | -129.035542 | -129.035178 -129.034768 | -154.580820 | -155.071769 |
| 3p | -119.995013 | -119.994678 -119.994208 | -143.670470 -122.411315 | -128.320674 |
| 3d | -103.060375 | -103.060021 -103.059586 | -104.628658 -100.131690 | -102.239988 |
| 4s | -29.809515 | -29.809319 -29.808590 | -36.372756 | -36.498027 |
| 4p | -25.778264 | -25.778088 -25.777319 | -31.578897 -26.257094 | -27.721853 |
| 4d | -18.295162 | -18.295002 -18.294202 | -18.472225 -17.474523 | -17.934481 |
| 4f | -8.063483 | -8.063341 -8.062505 | -7.280489 -7.042030 | -7.179639 |
| 5s | -5.453383 | -5.453871 -5.451841 | -6.800978 | -6.830845 |
| 5p | -4.027061 | -4.027678 -4.025394 | -5.080651 -3.986868 | -4.285709 |
| 5d | -1.643758 | -1.645227 -1.641235 | -1.540437 -1.396355 | -1.463449 |
| 6s | -0.560189 | -0.568327 -0.550769 | -0.714249 | -0.719446 |
| 6p | -0.255453 | -0.263450 -0.246260 | -0.332945 -0.222891 | -0.251597 |
85 At+ [Xe] 4f14 5d10 6s2 6p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -21261.161160 | -21261.180969 | -22864.676809 | -22806.229827 |
| Ekin = | 21254.598034 | 21254.622228 | 26888.768880 | 25968.001268 |
| Ecoul = | 8387.567299 | 8387.738433 | 8717.226249 | 8677.097435 |
| Eenuc = | -50528.737086 | -50528.928904 | -58118.575457 | -57100.597608 |
| Exc = | -374.589406 | -374.612727 | -352.096481 | -350.730922 |
| 1s | -3127.718467 | -3127.716958 -3127.715478 | -3493.058681 | -3500.558219 |
| 2s | -532.145536 | -532.143676 -532.142964 | -633.611229 | -635.499623 |
| 2p | -513.371578 | -513.369910 -513.368801 | -609.596073 -515.406573 | -541.346107 |
| 3s | -129.362344 | -129.360627 -129.359705 | -154.914897 | -155.404889 |
| 3p | -120.321851 | -120.320198 -120.319144 | -144.004598 -122.745389 | -128.653806 |
| 3d | -103.387226 | -103.385528 -103.384551 | -104.962720 -100.465737 | -102.573090 |
| 4s | -30.135934 | -30.134618 -30.132981 | -36.706499 | -36.830833 |
| 4p | -26.104681 | -26.103409 -26.101684 | -31.912644 -26.590779 | -28.054621 |
| 4d | -18.621559 | -18.620322 -18.618529 | -18.805883 -17.808159 | -18.267195 |
| 4f | -8.389848 | -8.388655 -8.386779 | -7.614084 -7.375613 | -7.512300 |
| 5s | -5.778320 | -5.778624 -5.774065 | -7.133569 | -7.162538 |
| 5p | -4.351752 | -4.352359 -4.347215 | -5.413091 -4.318979 | -4.617045 |
| 5d | -1.967166 | -1.969682 -1.960679 | -1.871103 -1.726635 | -1.793148 |
| 6s | -0.859787 | -0.876872 -0.837155 | -1.026983 | -1.032261 |
| 6p | -0.537986 | -0.555178 -0.515288 | -0.630623 -0.506089 | -0.539648 |
Created October 15, 2015, Updated September 4, 2024