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Atomic Reference Data for Electronic Structure Calculations, Arsenic

Arsenic

Key to notation
33 As [Ar] 3d10 4s2 4p3
EnergyLDALSDRLDAScRLDA
Etot =-2232.534978-2232.587154-2255.727328-2255.607224
Ekin =2230.4345452230.4988862301.5153322293.982566
Ecoul =960.716547961.107904967.480227966.934286
Eenuc =-5344.042750-5344.483402-5446.352337-5438.224764
Exc =-79.643321-79.710543-78.370550-78.299312
1s-423.336658-423.325636
-423.320985
-428.380950-428.520694
2s-53.093086-53.081392
-53.078839
-54.393306-54.416838
2p-47.527869-47.516835
-47.512845
-48.691835
-47.357671
-47.814343
3s-6.730755-6.721389
-6.715386
-6.944655-6.947157
3p-4.851725-4.842850
-4.835858
-5.020028
-4.835819
-4.897332
3d-1.542767-1.535750
-1.524956
-1.520434
-1.493623
-1.504886
4s-0.523670-0.547213
-0.472809
-0.539069-0.539201
4p-0.197497-0.220331
-0.150320
-0.203336
-0.192988
-0.196356
33 As+ [Ar] 3d10 4s2 4p2
EnergyLDALSDRLDAScRLDA
Etot =-2232.191477-2232.220332-2255.384680-2255.264694
Ekin =2230.1135942230.1491542301.1968442293.663617
Ecoul =949.156013949.311225955.896639955.350526
Eenuc =-5332.082748-5332.267119-5434.372405-5426.244312
Exc =-79.378336-79.413591-78.105758-78.034525
1s-423.700484-423.696818
-423.693060
-428.745408-428.885147
2s-53.453825-53.449498
-53.447425
-54.754681-54.778213
2p-47.889055-47.885279
-47.882046
-49.053697
-47.719476
-48.176163
3s-7.090462-7.087911
-7.083040
-7.305043-7.307551
3p-5.211371-5.209220
-5.203543
-5.380372
-5.196132
-5.257662
3d-1.901607-1.900935
-1.892207
-1.879930
-1.853082
-1.864368
4s-0.848903-0.872030
-0.812507
-0.866163-0.866326
4p-0.498152-0.520825
-0.462501
-0.506070
-0.493406
-0.497571

 

Created October 15, 2015, Updated April 19, 2017