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Atomic Reference Data for Electronic Structure Calculations, Rhodium

Rhodium

Key to notation
45 Rh [Kr] 4d8 5s1
EnergyLDALSDRLDAScRLDA
Etot =-4683.301031-4683.334925-4774.469912-4773.571808
Ekin =4680.2645724680.3047024964.5626024930.989838
Ecoul =1923.2615571923.4968671947.3396891945.215295
Eenuc =-11155.543060-11155.811524-11558.347859-11521.964683
Exc =-131.284100-131.324970-128.024344-127.812259
1s-821.136773-821.131404
-821.130514
-841.527980-842.009256
2s-116.806950-116.806912
-116.795666
-122.138346-122.234105
2p-108.357665-108.356371
-108.347604
-113.259629
-107.990619
-109.739040
3s-20.765603-20.764176
-20.756001
-21.815115-21.830793
3p-17.415299-17.414175
-17.405379
-18.314293
-17.406827
-17.704518
3d-11.217250-11.217387
-11.206033
-11.157356
-10.977528
-11.058900
4s-2.825505-2.843034
-2.796433
-3.022467-3.024167
4p-1.806456-1.824610
-1.776713
-1.952502
-1.807833
-1.853949
4d-0.239422-0.258368
-0.208943
-0.235323
-0.220818
-0.226496
5s-0.154624-0.168508
-0.131421
-0.167861-0.167846
45 Rh+ [Kr] 4d8
EnergyLDALSDRLDAScRLDA
Etot =-4683.033809-4683.055688-4774.184700-4773.286646
Ekin =4680.0141684680.0390864964.2554124930.701772
Ecoul =1910.9525771911.0515691934.7600951932.633819
Eenuc =-11142.878500-11142.998376-11545.345241-11508.979248
Exc =-131.122054-131.147967-127.854965-127.642989
1s-821.414276-821.411698
-821.411503
-841.812367-842.293453
2s-117.080858-117.083831
-117.072512
-122.418171-122.513942
2p-108.631824-108.633492
-108.624775
-113.539788
-108.270677
-110.019132
3s-21.040887-21.042297
-21.034490
-22.096304-22.112039
3p-17.690554-17.692278
-17.683826
-18.595441
-17.688010
-17.985747
3d-11.492151-11.495202
-11.484033
-11.438132
-11.258321
-11.339748
4s-3.104259-3.124867
-3.078340
-3.307128-3.308898
4p-2.086003-2.107028
-2.059732
-2.238029
-2.093684
-2.139768
4d-0.516210-0.535863
-0.492052
-0.518303
-0.503421
-0.509326

 

Created October 15, 2015, Updated April 19, 2017