NIST Physical Measurement Laboratory Table of contents logo

Atomic Reference Data
for Electronic Structure Calculations


[skip navigation] National Institute of Standards and Technology NIST Physical Measurement Laboratory

Iodine

Key to notation
ASCII text
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

logo   Return to periodic table
HTML   or   ASCII