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Atomic Reference Data for Electronic Structure Calculations, Gallium

Gallium

Key to notation
31 Ga [Ar] 3d10 4s2 4p1
EnergyLDALSDRLDAScRLDA
Etot =-1921.846456-1921.851924-1939.453568-1939.373561
Ekin =1919.8947831919.9018531973.7319461968.130697
Ecoul =833.754978833.827780838.823760838.406098
Eenuc =-4603.576824-4603.654197-4681.147880-4675.106069
Exc =-71.919393-71.927360-70.861393-70.804286
1s-370.170639-370.168538
-370.167766
-373.967124-374.076649
2s-45.200869-45.198492
-45.198361
-46.182210-46.200012
2p-40.093339-40.091119
-40.090664
-40.966245
-39.956917
-40.303964
3s-5.241645-5.239570
-5.238913
-5.403079-5.404759
3p-3.584666-3.582704
-3.581826
-3.710005
-3.576816
-3.621332
3d-0.736204-0.735030
-0.732588
-0.724702
-0.707694
-0.714634
4s-0.328019-0.336369
-0.314666
-0.336354-0.336407
4p-0.101634-0.110200
-0.088291
-0.103490
-0.099023
-0.100475
31 Ga+ [Ar] 3d10 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1921.629140-1921.629140-1939.237290-1939.157347
Ekin =1919.6952961919.6952961973.5355561967.933458
Ecoul =824.445451824.445451829.494635829.077072
Eenuc =-4594.040819-4594.040819-4671.596090-4665.553576
Exc =-71.729068-71.729068-70.671391-70.614302
1s-370.479900-370.479900
-370.479900
-374.276929-374.386453
2s-45.507206-45.507206
-45.507206
-46.489075-46.506871
2p-40.400085-40.400085
-40.400085
-41.273560
-40.264186
-40.611241
3s-5.548636-5.548636
-5.548636
-5.710621-5.712300
3p-3.891719-3.891719
-3.891719
-4.017625
-3.884469
-3.928972
3d-1.042431-1.042431
-1.042431
-1.031543
-1.014502
-1.021454
4s-0.601070-0.601070
-0.601070
-0.611228-0.611291

 

Created October 15, 2015, Updated April 19, 2017