| Atomic Reference Data for Electronic Structure Calculations |
|
| Thallium; Tl [Xe] 4f14 5d10 6s2 6p1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-18956.957627 |
-18956.962102 |
-20235.321930 |
-20193.281797 |
| Ekin |
18950.710388 |
18950.716273 |
23360.929354 |
22664.592412 |
| Ecoul |
7576.942724 |
7577.062261 |
7840.228070 |
7809.187848 |
| Eenuc |
-45137.454222 |
-45137.577780 |
-51108.767135 |
-50340.584605 |
| Exc |
-347.156518 |
-347.162855 |
-327.712220 |
-326.477452 |
|
| 1s |
-2827.569408 |
-2827.568015 |
-3118.843552 |
-3124.788495 |
|
|
|
-2827.567761 |
|
|
|
| 2s |
-474.953368 |
-474.951885 |
-555.478486 |
-556.946663 |
|
|
|
-474.951826 |
|
|
|
| 2p |
-457.255971 |
-457.254530 |
-533.514894 |
-479.788540 |
|
|
|
-457.254386 |
-458.641552 |
|
|
| 3s |
-112.522180 |
-112.520736 |
-132.644608 |
-133.011513 |
|
|
|
-112.520610 |
|
|
|
| 3p |
-104.099296 |
-104.097865 |
-122.692637 |
-110.763693 |
|
|
|
-104.097714 |
-106.028502 |
|
|
| 3d |
-88.328299 |
-88.326854 |
-89.557020 |
-87.645109 |
|
|
|
-88.326729 |
-85.977378 |
|
|
| 4s |
-24.471512 |
-24.470130 |
-29.572735 |
-29.657947 |
|
|
|
-24.469893 |
|
|
|
| 4p |
-20.797078 |
-20.795703 |
-25.276689 |
-22.350133 |
|
|
|
-20.795452 |
-21.213802 |
|
|
| 4d |
-14.008848 |
-14.007478 |
-14.182239 |
-13.763137 |
|
|
|
-14.007217 |
-13.420259 |
|
|
| 4f |
-4.835747 |
-4.834391 |
-4.299954 |
-4.219783 |
|
|
|
-4.834105 |
-4.130971 |
|
|
| 5s |
-3.811512 |
-3.810344 |
-4.786760 |
-4.801548 |
|
|
|
-3.809741 |
|
|
|
| 5p |
-2.598730 |
-2.597651 |
-3.336840 |
-2.794757 |
|
|
|
-2.596882 |
-2.593223 |
|
|
| 5d |
-0.674544 |
-0.674500 |
-0.623914 |
-0.576123 |
|
|
|
-0.671683 |
-0.542873 |
|
|
| 6s |
-0.285020 |
-0.291740 |
-0.358491 |
-0.359528 |
|
|
|
-0.275036 |
|
|
|
| 6p |
-0.101507 |
-0.108799 |
-0.124086 |
-0.094650 |
|
|
|
-0.090857 |
-0.084677 |
|
|
| Thallium; Tl+ [Xe] 4f14 5d10 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-18956.753577 |
-18956.753577 |
-20235.119571 |
-20193.083327 |
| Ekin |
18950.523271 |
18950.523271 |
23360.740646 |
22664.418286 |
| Ecoul |
7555.654594 |
7555.654594 |
7818.328695 |
7787.409121 |
| Eenuc |
-45115.952945 |
-45115.952945 |
-51086.656534 |
-50318.610829 |
| Exc |
-346.978498 |
-346.978498 |
-327.532378 |
-326.299905 |
|
| 1s |
-2827.835307 |
-2827.835307 |
-3119.117072 |
-3125.060351 |
|
|
|
-2827.835307 |
|
|
|
| 2s |
-475.218422 |
-475.218422 |
-555.750848 |
-557.217492 |
|
|
|
-475.218422 |
|
|
|
| 2p |
-457.521139 |
-457.521139 |
-533.787488 |
-480.059487 |
|
|
|
-457.521139 |
-458.914002 |
|
|
| 3s |
-112.787142 |
-112.787142 |
-132.916883 |
-133.282279 |
|
|
|
-112.787142 |
|
|
|
| 3p |
-104.364276 |
-104.364276 |
-122.964937 |
-111.034476 |
|
|
|
-104.364276 |
-106.300791 |
|
|
| 3d |
-88.593240 |
-88.593240 |
-89.829232 |
-87.915818 |
|
|
|
-88.593240 |
-86.249591 |
|
|
| 4s |
-24.736426 |
-24.736426 |
-29.845007 |
-29.928712 |
|
|
|
-24.736426 |
|
|
|
| 4p |
-21.061992 |
-21.061992 |
-25.548965 |
-22.620901 |
|
|
|
-21.061992 |
-21.486077 |
|
|
| 4d |
-14.273746 |
-14.273746 |
-14.454491 |
-14.033883 |
|
|
|
-14.273746 |
-13.692510 |
|
|
| 4f |
-5.100632 |
-5.100632 |
-4.572204 |
-4.490529 |
|
|
|
-5.100632 |
-4.403221 |
|
|
| 5s |
-4.076394 |
-4.076394 |
-5.059162 |
-5.072431 |
|
|
|
-4.076394 |
|
|
|
| 5p |
-2.863658 |
-2.863658 |
-3.609391 |
-3.065925 |
|
|
|
-2.863658 |
-2.865974 |
|
|
| 5d |
-0.938401 |
-0.938401 |
-0.895707 |
-0.846230 |
|
|
|
-0.938401 |
-0.814224 |
|
|
| 6s |
-0.522606 |
-0.522606 |
-0.611066 |
-0.611153 |
|
|
|
-0.522606 |
|
|
|
