53      I       [Kr] 4d^10 5s^2 5p^5


             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] 4d^10 5s^2 5p^4


             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