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Atomic Reference Data for Electronic Structure Calculations, Carbon

Carbon

Key to notation
6 C [He] 2s2 2p2
EnergyLDALSDRLDAScRLDA
Etot =-37.425749-37.470031-37.434171-37.434170
Ekin =37.19039137.24266237.21568137.213317
Ecoul =17.62799717.72278417.63230817.631889
Eenuc =-87.515412-87.646436-87.559852-87.557199
Exc =-4.728724-4.789041-4.722308-4.722177
1s-9.947718-9.940546
-9.905802
-9.945976-9.946149
2s-0.500866-0.531276
-0.435066
-0.501081-0.501090
2p-0.199186-0.227557
-0.139285
-0.199322
-0.198996
-0.199111
6 C+ [He] 2s2 2p1
EnergyLDALSDRLDAScRLDA
Etot =-37.021849-37.037413-37.030361-37.030361
Ekin =36.81241736.83075536.83797836.835503
Ecoul =14.91051914.93209514.91488114.914418
Eenuc =-84.338374-84.374377-84.383235-84.380441
Exc =-4.406410-4.425885-4.399984-4.399841
1s-10.499920-10.504710
-10.481542
-10.498106-10.498293
2s-0.940540-0.966338
-0.903837
-0.940794-0.940809
2p-0.629402-0.655300
-0.592747
-0.629601
-0.629165
-0.629324

 

Created October 15, 2015, Updated April 14, 2017