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Atomic Reference Data for Electronic Structure Calculations, Boron

Boron

Key to notation
5 B [He] 2s2 2p1
EnergyLDALSDRLDAScRLDA
Etot =-24.344198-24.353614-24.347331-24.347331
Ekin =24.16104724.17245124.17044924.169382
Ecoul =11.50300211.52823411.50476011.504547
Eenuc =-56.484587-56.516740-56.502555-56.501346
Exc =-3.523660-3.537559-3.519985-3.519913
1s-6.564347-6.563384
-6.550876
-6.562952-6.563041
2s-0.344701-0.360441
-0.318624
-0.344764-0.344768
2p-0.136603-0.150853
-0.113184
-0.136646
-0.136524
-0.136568
5 B+ [He] 2s2
EnergyLDALSDRLDAScRLDA
Etot =-24.038275-24.038275-24.041449-24.041449
Ekin =23.87768623.87768623.88721323.886081
Ecoul =9.5578709.5578709.5596279.559387
Eenuc =-54.209497-54.209497-54.227659-54.226366
Exc =-3.264334-3.264334-3.260631-3.260551
1s-7.044297-7.044297
-7.044297
-7.042862-7.042961
2s-0.713196-0.713196
-0.713196
-0.713282-0.713291

 

Created October 15, 2015, Updated April 14, 2017