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Atomic Reference Data for Electronic Structure Calculations, Copper

Copper

Key to notation
29 Cu [Ar] 3d10 4s1
EnergyLDALSDRLDAScRLDA
Etot =-1637.785861-1637.793358-1650.910397-1650.858424
Ekin =1635.9828001635.9926141676.0257311671.934488
Ecoul =713.928477713.999508717.548365717.231695
Eenuc =-3923.329381-3923.406957-3980.987851-3976.573203
Exc =-64.367756-64.378522-63.496642-63.451404
1s-320.788520-320.786477
-320.785250
-323.589541-323.674291
2s-38.141310-38.138141
-38.139169
-38.870310-38.883635
2p-33.481247-33.478310
-33.478871
-34.125121
-33.376885
-33.635392
3s-4.057453-4.054493
-4.055457
-4.182775-4.183908
3p-2.609244-2.606569
-2.606982
-2.706483
-2.611527
-2.643317
3d-0.202272-0.202474
-0.197109
-0.202240
-0.192273
-0.196202
4s-0.172056-0.184013
-0.153905
-0.178039-0.178040
29 Cu+ [Ar] 3d10
EnergyLDALSDRLDAScRLDA
Etot =-1637.485140-1637.485140-1650.601348-1650.549395
Ekin =1635.6995971635.6995971675.7171441671.634363
Ecoul =704.959430704.959430708.499960708.182917
Eenuc =-3913.938366-3913.938366-3971.486259-3967.079630
Exc =-64.205801-64.205801-63.332192-63.287045
1s-321.104866-321.104866
-321.104866
-323.909291-323.993901
2s-38.448413-38.448413
-38.448413
-39.179972-39.193297
2p-33.789211-33.789211
-33.789211
-34.435727
-33.687388
-33.945922
3s-4.373979-4.373979
-4.373979
-4.501781-4.502953
3p-2.926616-2.926616
-2.926616
-3.026350
-2.931709
-2.963435
3d-0.518299-0.518299
-0.518299
-0.521145
-0.511066
-0.515082

 

Created October 15, 2015, Updated April 19, 2017