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Atomic Reference Data for Electronic Structure Calculations, Oxygen

Oxygen

Key to notation
8 O [He] 2s2 2p4
EnergyLDALSDRLDAScRLDA
Etot =-74.473077-74.527410-74.508653-74.508648
Ekin =74.11688174.17881374.22380474.215239
Ecoul =36.33110236.40987336.34730036.346037
Eenuc =-177.152578-177.279326-177.326837-177.317352
Exc =-7.768482-7.836770-7.752920-7.752572
1s-18.758245-18.766963
-18.713693
-18.758088-18.758595
2s-0.871362-0.915554
-0.801638
-0.872436-0.872460
2p-0.338381-0.381133
-0.272349
-0.339042
-0.337689
-0.338161
8 O+ [He] 2s2 2p3
EnergyLDALSDRLDAScRLDA
Etot =-73.863138-74.016721-73.898983-73.898979
Ekin =73.53851873.71323373.64624173.637423
Ecoul =31.68765631.87093831.70414231.702771
Eenuc =-171.769269-172.097079-171.944802-171.934980
Exc =-7.320043-7.503813-7.304565-7.304194
1s-19.451186-19.451154
-19.358443
-19.450867-19.451400
2s-1.446254-1.512772
-1.307629
-1.447421-1.447458
2p-0.904136-0.971964
-0.764774
-0.904944
-0.903314
-0.903894

 

Created October 15, 2015, Updated April 14, 2017