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Atomic Reference Data for Electronic Structure Calculations, Aluminum

Aluminum

Key to notation
13 Al [Ne] 3s2 3p1
EnergyLDALSDRLDAScRLDA
Etot =-241.315573-241.321156-241.669323-241.669101
Ekin =240.663489240.670669241.729117241.640910
Ecoul =112.670733112.705697112.827267112.816539
Eenuc =-577.205757-577.245289-578.851985-578.755072
Exc=-17.444038-17.452233-17.373722-17.371477
1s-55.156044-55.153974
-55.151977
-55.203760-55.207393
2s-3.934827-3.933189
-3.930707
-3.947002-3.947304
2p-2.564018-2.562711
-2.559533
-2.572513
-2.556326
-2.562041
3s-0.286883-0.296278
-0.271934
-0.287574-0.287583
3p-0.102545-0.111247
-0.088843
-0.102724
-0.102099
-0.102311
13 Al+ [Ne] 3s2
EnergyLDALSDRLDAScRLDA
Etot =-241.100595-241.100595-241.454650-241.454430
Ekin =240.465904240.465904241.532440241.443918
Ecoul =108.891108108.891108109.048509109.037674
Eenuc =-573.202596-573.202596-574.850793-574.753471
Exc=-17.255011-17.255011-17.184806-17.182551
1s-55.469346-55.469346
-55.469346
-55.516917-55.520567
2s-4.242354-4.242354
-4.242354
-4.254451-4.254760
2p-2.871962-2.871962
-2.871962
-2.880389
-2.864176
-2.869906
3s-0.547211-0.547211
-0.547211
-0.547982-0.547999

 

Created October 15, 2015, Updated April 14, 2017