| Atomic Reference Data for Electronic Structure Calculations |
|
| Iodine; I [Kr] 4d10 5s2 5p5 |
|
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 |
-1204.126144 |
-1205.068541 |
|
|
|
-1161.785733 |
|
|
|
| 2s |
-175.073804 |
-175.073444 |
-186.238720 |
-186.441920 |
|
|
|
-175.072779 |
|
|
|
| 2p |
-164.603788 |
-164.603591 |
-174.974603 |
-167.618372 |
|
|
|
-164.602595 |
-164.102280 |
|
|
| 3s |
-35.243351 |
-35.243244 |
-37.591620 |
-37.631504 |
|
|
|
-35.242113 |
|
|
|
| 3p |
-30.831092 |
-30.831031 |
-32.893354 |
-31.505471 |
|
|
|
-30.829806 |
-30.846481 |
|
|
| 3d |
-22.600693 |
-22.600586 |
-22.498908 |
-22.267031 |
|
|
|
-22.599448 |
-22.066278 |
|
|
| 4s |
-6.115811 |
-6.116435 |
-6.594080 |
-6.600825 |
|
|
|
-6.113935 |
|
|
|
| 4p |
-4.572522 |
-4.573281 |
-4.948181 |
-4.672730 |
|
|
|
-4.570514 |
-4.545333 |
|
|
| 4d |
-1.938179 |
-1.939631 |
-1.887791 |
-1.852195 |
|
|
|
-1.935472 |
-1.824581 |
|
|
| 5s |
-0.596339 |
-0.605551 |
-0.646152 |
-0.646946 |
|
|
|
-0.585631 |
|
|
|
| 5p |
-0.267904 |
-0.276762 |
-0.292122 |
-0.266037 |
|
|
|
-0.257677 |
-0.254392 |
|
|
| Iodine; I+ [Kr] 4d10 5s2 5p4 |
|
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 |
-1204.482949 |
-1205.425191 |
|
|
|
-1162.137277 |
|
|
|
| 2s |
-175.426375 |
-175.424416 |
-186.593654 |
-186.796750 |
|
|
|
-175.422926 |
|
|
|
| 2p |
-164.956623 |
-164.955025 |
-175.329863 |
-167.973458 |
|
|
|
-164.952790 |
-164.457448 |
|
|
| 3s |
-35.595054 |
-35.593716 |
-37.945700 |
-37.985498 |
|
|
|
-35.591179 |
|
|
|
| 3p |
-31.182851 |
-31.181614 |
-33.247495 |
-31.859493 |
|
|
|
-31.178865 |
-31.200574 |
|
|
| 3d |
-22.952488 |
-22.951140 |
-22.853022 |
-22.621051 |
|
|
|
-22.948588 |
-22.420378 |
|
|
| 4s |
-6.465584 |
-6.466010 |
-6.946365 |
-6.953037 |
|
|
|
-6.460394 |
|
|
|
| 4p |
-4.922087 |
-4.922825 |
-5.300296 |
-5.024672 |
|
|
|
-4.916595 |
-4.897298 |
|
|
| 4d |
-2.286730 |
-2.289023 |
-2.238708 |
-2.202988 |
|
|
|
-2.279643 |
-2.175387 |
|
|
| 5s |
-0.917168 |
-0.936498 |
-0.971793 |
-0.972667 |
|
|
|
-0.891289 |
|
|
|
| 5p |
-0.570726 |
-0.589796 |
-0.600414 |
-0.570852 |
|
|
|
-0.545300 |
-0.557395 |
|
|