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Atomic Reference Data for Electronic Structure Calculations, Antimony

Antimony

Key to notation
51 Sb [Kr] 4d10 5s2 5p3
EnergyLDALSDRLDAScRLDA
Etot =-6310.376268-6310.419326-6469.046105-6467.030198
Ekin =6306.8578606306.9117656807.1288716745.014139
Ecoul =2544.7265892545.1656802586.1944732582.457965
Eenuc =-15001.364743-15001.845687-15706.488195-15638.946346
Exc =-160.595974-160.651084-155.881254-155.555956
1s-1070.823495-1070.815304
-1070.812860
-1106.483205-1107.285797
2s-159.171745-159.163044
-159.161890
-168.555568-168.725279
2p-149.214271-149.205911
-149.204032
-157.911924
-148.744620
-151.729267
3s-31.098242-31.090245
-31.088024
-33.043537-33.075360
3p-26.956184-26.948273
-26.945864
-28.655649
-26.963213
-27.510672
3d-19.239895-19.231861
-19.229660
-19.149581
-18.796069
-18.958985
4s-5.049640-5.043457
-5.038484
-5.435757-5.440505
4p-3.646579-3.640782
-3.635089
-3.945024
-3.628270
-3.728492
4d-1.297338-1.293993
-1.283407
-1.261711
-1.215797
-1.235331
5s-0.445605-0.465139
-0.406132
-0.479158-0.479614
5p-0.185623-0.205259
-0.147478
-0.199446
-0.176336
-0.183494
51 Sb+ [Kr] 4d10 5s2 5p2
EnergyLDALSDRLDAScRLDA
Etot =-6310.061853-6310.085269-6468.732585-6466.717310
Ekin =6306.5646666306.5939856806.8376486744.724295
Ecoul =2528.9974242529.1689652570.3604442566.629662
Eenuc =-14985.270697-14985.466463-15690.292341-15622.758079
Exc =-160.353245-160.381755-155.638337-155.313188
1s-1071.139758-1071.136925
-1071.134968
-1106.801514-1107.603947
2s-159.486412-159.483122
-159.482193
-168.872212-169.041791
2p-149.529165-149.526155
-149.524647
-158.228854
-149.061475
-152.046010
3s-31.412395-31.409632
-31.407851
-33.359683-33.391386
3p-27.270374-27.267682
-27.265750
-28.971836
-27.279373
-27.826720
3d-19.554069-19.551281
-19.549515
-19.465710
-19.112191
-19.274990
4s-5.362715-5.361324
-5.357329
-5.750940-5.755573
4p-3.959516-3.958432
-3.953852
-4.260109
-3.943280
-4.043412
4d-1.609223-1.610069
-1.601594
-1.575654
-1.529635
-1.549107
5s-0.730142-0.748679
-0.702032
-0.768118-0.768573
5p-0.449844-0.468613
-0.421322
-0.468508
-0.440556
-0.449293

 

Created October 15, 2015, Updated April 19, 2017