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Atomic Reference Data for Electronic Structure Calculations, Argon

Argon

Key to notation
18 Ar [Ne] 3s2 3p6
EnergyLDALSDRLDAScRLDA
Etot =-525.946195-525.946195-527.519049-527.516861
Ekin =524.969812524.969812529.722274529.289796
Ecoul =231.458124231.458124232.084684232.039165
Eenuc =-1253.131982-1253.131982-1260.276935-1259.804890
Exc =-29.242149-29.242149-29.049073-29.040931
1s-113.800134-113.800134
-113.800134
-114.077082-114.090739
2s-10.794172-10.794172
-10.794172
-10.860926-10.862548
2p-8.443439-8.443439
-8.443439
-8.496195
-8.414503
-8.443407
3s-0.883384-0.883384
-0.883384
-0.890597-0.890665
3p-0.382330-0.382330
-0.382330
-0.386117
-0.379536
-0.381755
18 Ar+ [Ne] 3s2 3p5
EnergyLDALSDRLDAScRLDA
Etot =-525.351708-525.360439-526.925158-526.922988
Ekin =524.405209524.415343529.159434528.726456
Ecoul =222.915201222.931863223.540133223.494144
Eenuc =-1243.839462-1243.864822-1250.984964-1250.512001
Exc =-28.832655-28.842824-28.639761-28.631587
1s-114.320786-114.323636
-114.315081
-114.597712-114.611399
2s-11.303467-11.306779
-11.297743
-11.370318-11.371966
2p-8.954227-8.958583
-8.947394
-9.007099
-8.925325
-8.954282
3s-1.337427-1.355033
-1.317092
-1.345128-1.345230
3p-0.816635-0.832895
-0.797921
-0.821030
-0.813594
-0.816132

 

Created October 15, 2015, Updated April 14, 2017