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Atomic Reference Data for Electronic Structure Calculations, Beryllium

Beryllium

Key to notation
4 Be [He] 2s2
EnergyLDALSDRLDAScRLDA
Etot =-14.447209-14.447209-14.447997-14.447997
Ekin =14.30942414.30942414.31178714.311376
Ecoul =7.1152577.1152577.1157417.115647
Eenuc =-33.357034-33.357034-33.362526-33.362056
Exc =-2.514856-2.514856-2.512998-2.512964
1s-3.856411-3.856411
-3.856411
-3.855566-3.855605
2s-0.205744-0.205744
-0.205744
-0.205751-0.205753
4 Be+ [He] 2s1
EnergyLDALSDRLDAScRLDA
Etot =-14.097687-14.115512-14.098457-14.098457
Ekin =13.97939014.00316013.98170113.981340
Ecoul =5.7655225.7826405.7659075.765831
Eenuc =-31.548250-31.585064-31.553552-31.553144
Exc =-2.294349-2.316248-2.292513-2.292484
1s-4.278170-4.280148
-4.261874
-4.277374-4.277406
2s-0.501175-0.525482
-0.442550
-0.501206-0.501209

 

Created October 15, 2015, Updated April 14, 2017