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Atomic Reference Data
for Electronic Structure Calculations


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Iodine

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53      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 53 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

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