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Atomic Reference Data for Electronic Structure Calculations, Sodium

Sodium

Key to notation
11 Na [Ne] 3s1
EnergyLDALSDRLDAScRLDA
Etot =-161.440060-161.447625-161.601691-161.601623
Ekin =160.896571160.907255161.382981161.344619
Ecoul =79.73249779.78490479.80483179.799934
Eenuc =-388.546372-388.606022-389.308645-389.266444
Exc =-13.522757-13.533763-13.480857-13.479731
1s-37.719975-37.715426
-37.714108
-37.736829-37.738621
2s-2.063401-2.059478
-2.057467
-2.068484-2.068595
2p-1.060636-1.057062
-1.054327
-1.063876
-1.057299
-1.059602
3s-0.103415-0.113205
-0.081539
-0.103522-0.103523
11 Na+ [He] 2s2 2p6
EnergyLDALSDRLDAScRLDA
Etot =-161.250340-161.250340-161.411745-161.411678
Ekin =160.718955160.718955161.204701161.166592
Ecoul =76.77483976.77483976.84405676.839181
Eenuc =-385.344451-385.344451-386.102820-386.060884
Exc =-13.399684-13.399684-13.357683-13.356568
1s-38.005004-38.005004
-38.005004
-38.022189-38.023971
2s-2.347376-2.347376
-2.347376
-2.352765-2.352876
2p-1.343362-1.343362
-1.343362
-1.346910
-1.340305
-1.342618

 

Created October 15, 2015, Updated April 14, 2017