| Atomic Reference Data for Electronic Structure Calculations |
|
| Astatine; At [Xe] 4f14 5d10 6s2 6p5 |
|
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 |
-3492.722747 |
-3500.223587 |
|
|
|
-3127.389361 |
|
|
|
| 2s |
-531.818350 |
-531.817931 |
-633.276697 |
-635.166109 |
|
|
|
-531.817614 |
|
|
|
| 2p |
-513.044243 |
-513.043911 |
-609.261271 |
-541.012473 |
|
|
|
-513.043417 |
-515.071968 |
|
|
| 3s |
-129.035542 |
-129.035178 |
-154.580820 |
-155.071769 |
|
|
|
-129.034768 |
|
|
|
| 3p |
-119.995013 |
-119.994678 |
-143.670470 |
-128.320674 |
|
|
|
-119.994208 |
-122.411315 |
|
|
| 3d |
-103.060375 |
-103.060021 |
-104.628658 |
-102.239988 |
|
|
|
-103.059586 |
-100.131690 |
|
|
| 4s |
-29.809515 |
-29.809319 |
-36.372756 |
-36.498027 |
|
|
|
-29.808590 |
|
|
|
| 4p |
-25.778264 |
-25.778088 |
-31.578897 |
-27.721853 |
|
|
|
-25.777319 |
-26.257094 |
|
|
| 4d |
-18.295162 |
-18.295002 |
-18.472225 |
-17.934481 |
|
|
|
-18.294202 |
-17.474523 |
|
|
| 4f |
-8.063483 |
-8.063341 |
-7.280489 |
-7.179639 |
|
|
|
-8.062505 |
-7.042030 |
|
|
| 5s |
-5.453383 |
-5.453871 |
-6.800978 |
-6.830845 |
|
|
|
-5.451841 |
|
|
|
| 5p |
-4.027061 |
-4.027678 |
-5.080651 |
-4.285709 |
|
|
|
-4.025394 |
-3.986868 |
|
|
| 5d |
-1.643758 |
-1.645227 |
-1.540437 |
-1.463449 |
|
|
|
-1.641235 |
-1.396355 |
|
|
| 6s |
-0.560189 |
-0.568327 |
-0.714249 |
-0.719446 |
|
|
|
-0.550769 |
|
|
|
| 6p |
-0.255453 |
-0.263450 |
-0.332945 |
-0.251597 |
|
|
|
-0.246260 |
-0.222891 |
|
|
| Astatine; At+ [Xe] 4f14 5d10 6s2 6p4 |
|
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 |
-3493.058681 |
-3500.558219 |
|
|
|
-3127.715478 |
|
|
|
| 2s |
-532.145536 |
-532.143676 |
-633.611229 |
-635.499623 |
|
|
|
-532.142964 |
|
|
|
| 2p |
-513.371578 |
-513.369910 |
-609.596073 |
-541.346107 |
|
|
|
-513.368801 |
-515.406573 |
|
|
| 3s |
-129.362344 |
-129.360627 |
-154.914897 |
-155.404889 |
|
|
|
-129.359705 |
|
|
|
| 3p |
-120.321851 |
-120.320198 |
-144.004598 |
-128.653806 |
|
|
|
-120.319144 |
-122.745389 |
|
|
| 3d |
-103.387226 |
-103.385528 |
-104.962720 |
-102.573090 |
|
|
|
-103.384551 |
-100.465737 |
|
|
| 4s |
-30.135934 |
-30.134618 |
-36.706499 |
-36.830833 |
|
|
|
-30.132981 |
|
|
|
| 4p |
-26.104681 |
-26.103409 |
-31.912644 |
-28.054621 |
|
|
|
-26.101684 |
-26.590779 |
|
|
| 4d |
-18.621559 |
-18.620322 |
-18.805883 |
-18.267195 |
|
|
|
-18.618529 |
-17.808159 |
|
|
| 4f |
-8.389848 |
-8.388655 |
-7.614084 |
-7.512300 |
|
|
|
-8.386779 |
-7.375613 |
|
|
| 5s |
-5.778320 |
-5.778624 |
-7.133569 |
-7.162538 |
|
|
|
-5.774065 |
|
|
|
| 5p |
-4.351752 |
-4.352359 |
-5.413091 |
-4.617045 |
|
|
|
-4.347215 |
-4.318979 |
|
|
| 5d |
-1.967166 |
-1.969682 |
-1.871103 |
-1.793148 |
|
|
|
-1.960679 |
-1.726635 |
|
|
| 6s |
-0.859787 |
-0.876872 |
-1.026983 |
-1.032261 |
|
|
|
-0.837155 |
|
|
|
| 6p |
-0.537986 |
-0.555178 |
-0.630623 |
-0.539648 |
|
|
|
-0.515288 |
-0.506089 |
|
|
