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Atomic Reference Data for Electronic Structure Calculations, Iodine

Iodine

Key to notation
53 I [Kr] 4d10 5s2 5p5
EnergyLDALSDRLDAScRLDA
Etot =-6914.773092-6914.777857-7103.057179-7100.468962
Ekin =6911.0959106911.1016817507.1521217431.873857
Ecoul =2766.0127342766.0455232815.0983952810.622805
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
EnergyLDALSDRLDAScRLDA
Etot =-6914.356799-6914.378893-7102.640952-7100.053748
Ekin =6910.7041476910.7309247506.7590897431.484559
Ecoul =2747.7746972747.8991522796.7335582792.261610
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 April 19, 2017