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Atomic Reference Data for Electronic Structure Calculations, Iodine
Iodine (Key to notation)
53 I [Kr] 4d10 5s2 5p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6914.773092 | -6914.777857 | -7103.057179 | -7100.468962 |
| Ekin = | 6911.095910 | 6911.101681 | 7507.152121 | 7431.873857 |
| Ecoul = | 2766.012734 | 2766.045523 | 2815.098395 | 2810.622805 |
| Eenuc = | -16421.269549 | -16421.307101 | -17259.970136 | -17177.999198 |
| Exc = | -170.612187 | -170.617960 | -165.337559 | -164.966427 |
| 1s | -1161.787047 | -1161.786945 -1161.785733 | -1204.126144 | -1205.068541 |
| 2s | -175.073804 | -175.073444 -175.072779 | -186.238720 | -186.441920 |
| 2p | -164.603788 | -164.603591 -164.602595 | -174.974603 -164.102280 | -167.618372 |
| 3s | -35.243351 | -35.243244 -35.242113 | -37.591620 | -37.631504 |
| 3p | -30.831092 | -30.831031 -30.829806 | -32.893354 -30.846481 | -31.505471 |
| 3d | -22.600693 | -22.600586 -22.599448 | -22.498908 -22.066278 | -22.267031 |
| 4s | -6.115811 | -6.116435 -6.113935 | -6.594080 | -6.600825 |
| 4p | -4.572522 | -4.573281 -4.570514 | -4.948181 -4.545333 | -4.672730 |
| 4d | -1.938179 | -1.939631 -1.935472 | -1.887791 -1.824581 | -1.852195 |
| 5s | -0.596339 | -0.605551 -0.585631 | -0.646152 | -0.646946 |
| 5p | -0.267904 | -0.276762 -0.257677 | -0.292122 -0.254392 | -0.266037 |
53 I+ [Kr] 4d10 5s2 5p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6914.356799 | -6914.378893 | -7102.640952 | -7100.053748 |
| Ekin = | 6910.704147 | 6910.730924 | 7506.759089 | 7431.484559 |
| Ecoul = | 2747.774697 | 2747.899152 | 2796.733558 | 2792.261610 |
| Eenuc = | -16402.522403 | -16402.669722 | -17241.095429 | -17159.132828 |
| Exc = | -170.313240 | -170.339249 | -165.038169 | -164.667089 |
| 1s | -1162.141405 | -1162.139997 -1162.137277 | -1204.482949 | -1205.425191 |
| 2s | -175.426375 | -175.424416 -175.422926 | -186.593654 | -186.796750 |
| 2p | -164.956623 | -164.955025 -164.952790 | -175.329863 -164.457448 | -167.973458 |
| 3s | -35.595054 | -35.593716 -35.591179 | -37.945700 | -37.985498 |
| 3p | -31.182851 | -31.181614 -31.178865 | -33.247495 -31.200574 | -31.859493 |
| 3d | -22.952488 | -22.951140 -22.948588 | -22.853022 -22.420378 | -22.621051 |
| 4s | -6.465584 | -6.466010 -6.460394 | -6.946365 | -6.953037 |
| 4p | -4.922087 | -4.922825 -4.916595 | -5.300296 -4.897298 | -5.024672 |
| 4d | -2.286730 | -2.289023 -2.279643 | -2.238708 -2.175387 | -2.202988 |
| 5s | -0.917168 | -0.936498 -0.891289 | -0.971793 | -0.972667 |
| 5p | -0.570726 | -0.589796 -0.545300 | -0.600414 -0.557395 | -0.570852 |
Created October 15, 2015, Updated August 15, 2025