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
Aluminium; Al  [Ne] 3s2 3p1
LDA LSD RLDA ScRLDA
Etot -241.315573 -241.321156 -241.669323 -241.669101
Ekin 240.663489 240.670669 241.729117 241.640910
Ecoul 112.670733 112.705697 112.827267 112.816539
Eenuc -577.205757 -577.245289 -578.851985 -578.755072
Exc -17.444038 -17.452233 -17.373722 -17.371477
1s -55.156044 -55.153974 -55.203760 -55.207393
-55.151977
2s -3.934827 -3.933189 -3.947002 -3.947304
-3.930707
2p -2.564018 -2.562711 -2.572513 -2.562041
-2.559533 -2.556326
3s -0.286883 -0.296278 -0.287574 -0.287583
-0.271934
3p -0.102545 -0.111247 -0.102724 -0.102311
-0.088843 -0.102099
Aluminium; Al+  [Ne] 3s2
LDA LSD RLDA ScRLDA
Etot -241.100595 -241.100595 -241.454650 -241.454430
Ekin 240.465904 240.465904 241.532440 241.443918
Ecoul 108.891108 108.891108 109.048509 109.037674
Eenuc -573.202596 -573.202596 -574.850793 -574.753471
Exc -17.255011 -17.255011 -17.184806 -17.182551
1s -55.469346 -55.469346 -55.516917 -55.520567
-55.469346
2s -4.242354 -4.242354 -4.254451 -4.254760
-4.242354
2p -2.871962 -2.871962 -2.880389 -2.869906
-2.871962 -2.864176
3s -0.547211 -0.547211 -0.547982 -0.547999
-0.547211