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
Argon; Ar  [Ne] 3s2 3p6
LDA LSD RLDA ScRLDA
Etot -525.946195 -525.946195 -527.519049 -527.516861
Ekin 524.969812 524.969812 529.722274 529.289796
Ecoul 231.458124 231.458124 232.084684 232.039165
Eenuc -1253.131982 -1253.131982 -1260.276935 -1259.804890
Exc -29.242149 -29.242149 -29.049073 -29.040931
1s -113.800134 -113.800134 -114.077082 -114.090739
-113.800134
2s -10.794172 -10.794172 -10.860926 -10.862548
-10.794172
2p -8.443439 -8.443439 -8.496195 -8.443407
-8.443439 -8.414503
3s -0.883384 -0.883384 -0.890597 -0.890665
-0.883384
3p -0.382330 -0.382330 -0.386117 -0.381755
-0.382330 -0.379536
Argon; Ar+  [Ne] 3s2 3p5
LDA LSD RLDA ScRLDA
Etot -525.351708 -525.360439 -526.925158 -526.922988
Ekin 524.405209 524.415343 529.159434 528.726456
Ecoul 222.915201 222.931863 223.540133 223.494144
Eenuc -1243.839462 -1243.864822 -1250.984964 -1250.512001
Exc -28.832655 -28.842824 -28.639761 -28.631587
1s -114.320786 -114.323636 -114.597712 -114.611399
-114.315081
2s -11.303467 -11.306779 -11.370318 -11.371966
-11.297743
2p -8.954227 -8.958583 -9.007099 -8.954282
-8.947394 -8.925325
3s -1.337427 -1.355033 -1.345128 -1.345230
-1.317092
3p -0.816635 -0.832895 -0.821030 -0.816132
-0.797921 -0.813594