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Atomic Reference Data for Electronic Structure Calculations, Magnesium

Magnesium

Key to notation
12 Mg [Ne] 3s2
EnergyLDALSDRLDAScRLDA
Etot =-199.139406-199.139406-199.382965-199.382839
Ekin =198.541505198.541505199.274807199.215426
Ecoul =95.67329095.67329095.78447095.777042
Eenuc =-477.899149-477.899149-479.041925-478.976612
Exc =-15.455051-15.455051-15.400316-15.398695
1s-45.973167-45.973167
-45.973167
-46.002462-46.005065
2s-2.903746-2.903746
-2.903746
-2.911524-2.911715
2p-1.718970-1.718970
-1.718970
-1.724109
-1.713521
-1.717249
3s-0.175427-0.175427
-0.175427
-0.175630-0.175634
12 Mg+ [Ne] 3s1
EnergyLDALSDRLDAScRLDA
Etot =-198.843406-198.855669-199.086609-199.086483
Ekin =198.263199198.279811198.995445198.936460
Ecoul =91.89574191.93309292.00240291.994997
Eenuc =-473.740438-473.791357-474.877417-474.812511
Exc =-15.261908-15.277214-15.207038-15.205429
1s-46.312649-46.310363
-46.306945
-46.342401-46.344989
2s-3.238150-3.237123
-3.232242
-3.246338-3.246530
2p-2.052878-2.052174
-2.046489
-2.058429
-2.047806
-2.051547
3s-0.422702-0.440367
-0.388421
-0.423225-0.423234

 

Created October 15, 2015, Updated April 14, 2017