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Atomic Reference Data for Electronic Structure Calculations, Hydrogen

Hydrogen

Key to notation
1 H 1s
EnergyLDALSDRLDAScRLDA
Etot =-0.445671-0.478671-0.445668-0.445668
Ekin =0.4250270.4666430.4250200.425020
Ecoul =0.2828270.2983770.2828240.282824
Eenuc =-0.920999-0.965619-0.920997-0.920996
Exc =-0.232525-0.278072-0.232516-0.232515
1s-0.233471-0.268975
-0.100175
-0.233463-0.233463

 

Created October 15, 2015, Updated April 14, 2017