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Atomic Reference Data for Electronic Structure Calculations, Germanium

Germanium

Key to notation
32 Ge [Ar] 3d10 4s2 4p2
EnergyLDALSDRLDAScRLDA
Etot =-2073.807332-2073.829860-2094.057595-2093.959277
Ekin =2071.7820932071.8104112133.7723722127.263869
Ecoul =895.945638896.161607901.819920901.341795
Eenuc =-4965.789424-4966.025799-5055.066254-5048.045180
Exc =-75.745640-75.776078-74.583632-74.519761
1s-396.292991-396.286773
-396.284458
-400.679718-400.803613
2s-49.055282-49.048574
-49.047574
-50.187321-50.207818
2p-43.720129-43.713794
-43.711998
-44.730430
-43.567264
-43.966297
3s-5.961472-5.955859
-5.953137
-6.147224-6.149280
3p-4.194822-4.189493
-4.186209
-4.339944
-4.182988
-4.235425
3d-1.117316-1.113417
-1.107268
-1.100605
-1.079068
-1.087994
4s-0.426523-0.442567
-0.395513
-0.438118-0.438208
4p-0.149882-0.165716
-0.120492
-0.153561
-0.146434
-0.148755
32 Ge+ [Ar] 3d10 4s2 4p1
EnergyLDALSDRLDAScRLDA
Etot =-2073.525877-2073.533337-2093.777063-2093.678830
Ekin =2071.5209732071.5303672133.5139692127.004816
Ecoul =885.543646885.590042891.398175890.920053
Eenuc =-4955.073535-4955.127451-5044.333997-5037.312348
Exc =-75.516961-75.526295-74.355209-74.291351
1s-396.629338-396.628420
-396.626931
-401.016606-401.140497
2s-49.388690-49.387396
-49.386742
-50.521268-50.541761
2p-44.053954-44.052908
-44.051745
-45.064832
-43.901617
-44.300660
3s-6.294617-6.293976
-6.292209
-6.480943-6.482999
3p-4.527944-4.527487
-4.525355
-4.673656
-4.516697
-4.569137
3d-1.449573-1.450017
-1.446063
-1.433445
-1.411873
-1.420815
4s-0.725841-0.738641
-0.708866
-0.739201-0.739310
4p-0.422156-0.435002
-0.404962
-0.427705
-0.418425
-0.421476

 

Created October 15, 2015, Updated April 19, 2017