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Atomic Reference Data for Electronic Structure Calculations, Indium

Indium

Key to notation
49 In [Kr] 4d10 5s2 5p1
EnergyLDALSDRLDAScRLDA
Etot =-5737.309064-5737.313809-5870.165899-5868.610083
Ekin =5733.9441205733.9503286151.2168226100.276039
Ecoul =2334.4324472334.5158862369.1916472366.090371
Eenuc =-13654.870647-13654.958268-14243.954925-14188.640485
Exc =-150.814984-150.821755-146.619443-146.336008
1s-983.647445-983.645885
-983.645444
-1013.478020-1014.158195
2s-144.078357-144.076648
-144.076536
-151.913035-152.053919
2p-134.628845-134.627214
-134.626943
-141.873435
-134.194416
-136.710712
3s-27.220600-27.219024
-27.218673
-28.820727-28.845851
3p-23.345778-23.344217
-23.343834
-24.735818
-23.347867
-23.798803
3d-16.139823-16.138233
-16.137907
-16.062048
-15.776264
-15.906974
4s-4.062639-4.061280
-4.060576
-4.373328-4.376509
4p-2.795832-2.794566
-2.793684
-3.032017
-2.786227
-2.863935
4d-0.730481-0.730118
-0.727450
-0.708225
-0.676442
-0.689460
5s-0.290497-0.297732
-0.279535
-0.310718-0.310881
5p-0.101782-0.109434
-0.090401
-0.107222
-0.095610
-0.099178
49 In+ [Kr] 4d10 5s2
EnergyLDALSDRLDAScRLDA
Etot =-5737.101461-5737.101461-5869.960112-5868.404706
Ekin =5733.7536345733.7536346151.0315726100.090338
Ecoul =2321.0962942321.0962942355.7510872352.656905
Eenuc =-13641.317213-13641.317213-14230.304070-14174.996462
Exc =-150.634176-150.634176-146.438701-146.155487
1s-983.924901-983.924901
-983.924901
-1013.757535-1014.437547
2s-144.354301-144.354301
-144.354301
-152.190962-152.331694
2p-134.904998-134.904998
-134.904998
-142.151631
-134.472549
-136.988709
3s-27.496401-27.496401
-27.496401
-29.098531-29.123508
3p-23.621599-23.621599
-23.621599
-25.013645
-23.625688
-24.076479
3d-16.415572-16.415572
-16.415572
-16.339779
-16.053995
-16.184559
4s-4.338471-4.338471
-4.338471
-4.651254-4.654287
4p-3.071699-3.071699
-3.071699
-3.310020
-3.064266
-3.141815
4d-1.005437-1.005437
-1.005437
-0.985393
-0.953503
-0.966425
5s-0.536302-0.536302
-0.536302
-0.561227-0.561320

 

Created October 15, 2015, Updated April 19, 2017