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Atomic Reference Data for Electronic Structure Calculations, Thallium
Thallium (Key to notation)
81 Tl [Xe] 4f14 5d10 6s2 6p1
| Energy | 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 -2827.567761 | -3118.843552 | -3124.788495 |
| 2s | -474.953368 | -474.951885 -474.951826 | -555.478486 | -556.946663 |
| 2p | -457.255971 | -457.254530 -457.254386 | -533.514894 -458.641552 | -479.788540 |
| 3s | -112.522180 | -112.520736 -112.520610 | -132.644608 | -133.011513 |
| 3p | -104.099296 | -104.097865 -104.097714 | -122.692637 -106.028502 | -110.763693 |
| 3d | -88.328299 | -88.326854 -88.326729 | -89.557020 -85.977378 | -87.645109 |
| 4s | -24.471512 | -24.470130 -24.469893 | -29.572735 | -29.657947 |
| 4p | -20.797078 | -20.795703 -20.795452 | -25.276689 -21.213802 | -22.350133 |
| 4d | -14.008848 | -14.007478 -14.007217 | -14.182239 -13.420259 | -13.763137 |
| 4f | -4.835747 | -4.834391 -4.834105 | -4.299954 -4.130971 | -4.219783 |
| 5s | -3.811512 | -3.810344 -3.809741 | -4.786760 | -4.801548 |
| 5p | -2.598730 | -2.597651 -2.596882 | -3.336840 -2.593223 | -2.794757 |
| 5d | -0.674544 | -0.674500 -0.671683 | -0.623914 -0.542873 | -0.576123 |
| 6s | -0.285020 | -0.291740 -0.275036 | -0.358491 | -0.359528 |
| 6p | -0.101507 | -0.108799 -0.090857 | -0.124086 -0.084677 | -0.094650 |
81 Tl+ [Xe] 4f14 5d10 6s2
| Energy | 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 -2827.835307 | -3119.117072 | -3125.060351 |
| 2s | -475.218422 | -475.218422 -475.218422 | -555.750848 | -557.217492 |
| 2p | -457.521139 | -457.521139 -457.521139 | -533.787488 -458.914002 | -480.059487 |
| 3s | -112.787142 | -112.787142 -112.787142 | -132.916883 | -133.282279 |
| 3p | -104.364276 | -104.364276 -104.364276 | -122.964937 -106.300791 | -111.034476 |
| 3d | -88.593240 | -88.593240 -88.593240 | -89.829232 -86.249591 | -87.915818 |
| 4s | -24.736426 | -24.736426 -24.736426 | -29.845007 | -29.928712 |
| 4p | -21.061992 | -21.061992 -21.061992 | -25.548965 -21.486077 | -22.620901 |
| 4d | -14.273746 | -14.273746 -14.273746 | -14.454491 -13.692510 | -14.033883 |
| 4f | -5.100632 | -5.100632 -5.100632 | -4.572204 -4.403221 | -4.490529 |
| 5s | -4.076394 | -4.076394 -4.076394 | -5.059162 | -5.072431 |
| 5p | -2.863658 | -2.863658 -2.863658 | -3.609391 -2.865974 | -3.065925 |
| 5d | -0.938401 | -0.938401 -0.938401 | -0.895707 -0.814224 | -0.846230 |
| 6s | -0.522606 | -0.522606 -0.522606 | -0.611066 | -0.611153 |
Created October 15, 2015, Updated August 15, 2025