Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Oxygen; O  [He] 2s2 2p4
LDA LSD RLDA ScRLDA
Etot -74.473077 -74.527410 -74.508653 -74.508648
Ekin 74.116881 74.178813 74.223804 74.215239
Ecoul 36.331102 36.409873 36.347300 36.346037
Eenuc -177.152578 -177.279326 -177.326837 -177.317352
Exc -7.768482 -7.836770 -7.752920 -7.752572
1s -18.758245 -18.766963 -18.758088 -18.758595
-18.713693
2s -0.871362 -0.915554 -0.872436 -0.872460
-0.801638
2p -0.338381 -0.381133 -0.339042 -0.338161
-0.272349 -0.337689
Oxygen; O+  [He] 2s2 2p3
LDA LSD RLDA ScRLDA
Etot -73.863138 -74.016721 -73.898983 -73.898979
Ekin 73.538518 73.713233 73.646241 73.637423
Ecoul 31.687656 31.870938 31.704142 31.702771
Eenuc -171.769269 -172.097079 -171.944802 -171.934980
Exc -7.320043 -7.503813 -7.304565 -7.304194
1s -19.451186 -19.451154 -19.450867 -19.451400
-19.358443
2s -1.446254 -1.512772 -1.447421 -1.447458
-1.307629
2p -0.904136 -0.971964 -0.904944 -0.903894
-0.764774 -0.903314