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Atomic Reference Data for Electronic Structure Calculations, Tellurium

Tellurium

Key to notation
52 Te [Kr] 4d10 5s2 5p4
EnergyLDALSDRLDAScRLDA
Etot =-6608.631413-6608.650476-6781.608647-6779.321924
Ekin =6605.0342166605.0576037151.5088457083.078236
Ecoul =2653.9693692654.1245942699.1266232695.034410
Eenuc =-15702.061477-15702.235542-16471.660084-16397.198253
Exc =-165.573522-165.597130-160.584032-160.236317
1s-1115.831819-1115.829490
-1115.827463
-1154.719568-1155.589771
2s-167.021776-167.019020
-167.017967
-177.265633-177.451470
2p-156.808583-156.806104
-156.804479
-166.313852
-156.322525
-159.564664
3s-33.137485-33.135221
-33.133343
-35.276638-35.312307
3p-28.860685-28.858495
-28.856460
-30.734496
-28.871440
-29.472693
3d-20.887801-20.885524
-20.883644
-20.791601
-20.400030
-20.581119
4s-5.572846-5.571931
-5.567736
-6.002848-6.008535
4p-4.100084-4.099435
-4.094726
-4.435181
-4.077371
-4.190569
4d-1.608381-1.609236
-1.601507
-1.565553
-1.511413
-1.534776
5s-0.520997-0.537261
-0.497620
-0.562265-0.562882
5p-0.226594-0.242490
-0.204128
-0.245317
-0.215315
-0.224596
52 Te+ [Kr] 4d10 5s2 5p3
EnergyLDALSDRLDAScRLDA
Etot =-6608.265960-6608.317272-6781.243695-6778.957775
Ekin =6604.6917136604.7550127151.1667977082.738639
Ecoul =2636.9926642637.3227752682.0352572677.947812
Eenuc =-15684.648108-15685.031482-16454.133326-16379.679413
Exc =-165.302229-165.363577-160.312423-159.964813
1s-1116.167353-1116.161767
-1116.158271
-1155.057327-1155.927374
2s-167.355624-167.349334
-167.347523
-177.601632-177.787351
2p-157.142676-157.136857
-157.134056
-166.650156
-156.658746
-159.900787
3s-33.470642-33.465290
-33.462054
-35.611960-35.647526
3p-29.193887-29.188661
-29.185154
-31.069869
-29.206776
-29.807937
3d-21.221013-21.215622
-21.212385
-21.126932
-20.735350
-20.916341
4s-5.904478-5.901684
-5.894442
-6.336773-6.342364
4p-4.431536-4.429218
-4.421064
-4.768964
-4.411040
-4.524181
4d-1.938790-1.939067
-1.925631
-1.898153
-1.843905
-1.867229
5s-0.823975-0.849795
-0.780271
-0.869822-0.870477
5p-0.510617-0.536426
-0.467146
-0.534470
-0.499430
-0.510397

 

Created October 15, 2015, Updated April 19, 2017