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Atomic Reference Data for Electronic Structure Calculations, Potassium

Potassium

Key to notation
19 K [Ar] 4s1
EnergyLDALSDRLDAScRLDA
Etot =-598.200590-598.206032-600.211193-600.208027
Ekin =597.172130597.179968603.251432602.687891
Ecoul =257.381524257.437000258.181811258.123548
Eenuc =-1421.104115-1421.164934-1430.221810-1429.606938
Exc =-31.650129-31.658067-31.422626-31.412527
1s-128.414957-128.412121
-128.411524
-128.777290-128.794320
2s-12.839001-12.836233
-12.835619
-12.925726-12.927874
2p-10.283851-10.281051
-10.280487
-10.353198
-10.247484
-10.284902
3s-1.281897-1.279838
-1.278173
-1.291541-1.291669
3p-0.693776-0.692217
-0.689575
-0.699110
-0.689160
-0.692545
4s-0.088815-0.096201
-0.074380
-0.089121-0.089123
19 K+ [Ne] 3s2 3p6
EnergyLDALSDRLDAScRLDA
Etot =-598.039506-598.039506-600.049489-600.046323
Ekin =597.022039597.022039603.099500602.536600
Ecoul =253.198619253.198619253.985580253.927277
Eenuc =-1416.720316-1416.720316-1425.822605-1425.208322
Exc =-31.539848-31.539848-31.311963-31.301877
1s-128.642952-128.642952
-128.642952
-129.006055-129.023072
2s-13.066726-13.066726
-13.066726
-13.154174-13.156324
2p-10.511548-10.511548
-10.511548
-10.581613
-10.475897
-10.513318
3s-1.508080-1.508080
-1.508080
-1.518463-1.518596
3p-0.918369-0.918369
-0.918369
-0.924457
-0.914422
-0.917842

 

Created October 15, 2015, Updated April 14, 2017