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Atomic Reference Data for Electronic Structure Calculations, Technetium

Technetium

Key to notation
43 Tc [Kr] 4d5 5s2
EnergyLDALSDRLDAScRLDA
Etot =-4202.188857-4202.325611-4276.816006-4276.146300
Ekin =4199.3317934199.4901704431.2763364404.321224
Ecoul =1724.9007411725.5782151745.4764521743.727394
Eenuc =-10004.790618-10005.598726-10334.761955-10305.569977
Exc =-121.630774-121.795270-118.806839-118.624940
1s-745.742024-745.723044
-745.722687
-762.361160-762.762646
2s-104.567508-104.559873
-104.536212
-108.889374-108.967653
2p-96.610210-96.599794
-96.581672
-100.569207
-96.259687
-97.698491
3s-18.135303-18.125551
-18.108993
-18.953545-18.965892
3p-15.041738-15.032675
-15.014633
-15.733946
-15.012213
-15.250187
3d-9.339860-9.333566
-9.309538
-9.270275
-9.130882
-9.193732
4s-2.550712-2.588303
-2.475621
-2.688542-2.689941
4p-1.643230-1.683092
-1.566272
-1.740912
-1.631370
-1.666630
4d-0.270262-0.310116
-0.200026
-0.257659
-0.247073
-0.251274
5s-0.183636-0.200501
-0.159363
-0.192748-0.192768
43 Tc+ [Kr] 4d5 5s1
EnergyLDALSDRLDAScRLDA
Etot =-4201.892172-4202.066863-4276.507070-4275.837375
Ekin =4199.0531084199.2592334430.9591374404.016895
Ecoul =1713.2422771714.0494841733.6210491731.870590
Eenuc =-9992.743169-9993.727675-10322.471285-10293.290716
Exc =-121.444387-121.647905-118.615970-118.434144
1s-746.019034-745.997098
-745.995939
-762.643375-763.044733
2s-104.841831-104.832214
-104.807542
-109.168215-109.246508
2p-96.884731-96.872204
-96.853190
-100.848299
-96.538709
-97.977542
3s-18.410248-18.398332
-18.380567
-19.233013-19.245406
3p-15.316668-15.305465
-15.286175
-16.013392
-15.291666
-15.529684
3d-9.614581-9.606267
-9.580895
-9.549483
-9.410096
-9.472991
4s-2.826509-2.862533
-2.745184
-2.968955-2.970408
4p-1.919165-1.957484
-1.835012
-2.021555
-1.912074
-1.947371
4d-0.541240-0.581551
-0.455568
-0.533057
-0.522121
-0.526521
5s-0.414364-0.439241
-0.356858
-0.429799-0.429861

 

Created October 15, 2015, Updated April 19, 2017