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Atomic Reference Data for Electronic Structure Calculations, Tantalum

Tantalum

Key to notation
73 Ta [Xe] 4f14 5d3 6s2
EnergyLDALSDRLDAScRLDA
Etot =-14795.884202-14795.927133-15587.050789-15566.119096
Ekin =14790.37645214790.42763017436.13222417045.050226
Ecoul =5949.3576685949.8414636115.3002246096.568291
Eenuc =-35243.460062-35243.983782-38860.520067-38430.737576
Exc =-292.158260-292.212445-277.963169-277.000037
1s-2275.371387-2275.364159
-2275.364111
-2455.439663-2459.123938
2s-372.828724-372.823593
-372.819329
-422.123743-423.002342
2p-357.248334-357.242756
-357.239368
-403.764155
-357.667990
-371.295553
3s-84.658467-84.652161
-84.650500
-96.728144-96.934771
3p-77.440942-77.434649
-77.432947
-88.507489
-78.574886
-81.517705
3d-63.942521-63.936718
-63.933987
-64.612938
-62.437250
-63.446841
4s-16.713337-16.708171
-16.704547
-19.688385-19.731564
4p-13.719810-13.714777
-13.710894
-16.290270
-13.993863
-14.661077
4d-8.265848-8.261298
-8.256454
-8.385807
-7.961845
-8.149694
4f-1.199347-1.197249
-1.187513
-0.962854
-0.889871
-0.924736
5s-2.223807-2.239385
-2.193862
-2.670878-2.677212
5p-1.376530-1.395378
-1.343159
-1.681344
-1.359740
-1.450266
5d-0.182464-0.205023
-0.147486
-0.153393
-0.131684
-0.139951
6s-0.174814-0.187477
-0.156886
-0.205411-0.205362
73 Ta+ [Xe] 4f14 5d3 6s1
EnergyLDALSDRLDAScRLDA
Etot =-14795.604626-14795.676273-15586.732334-15565.800714
Ekin =14790.11380514790.20225217435.73179617044.698034
Ecoul =5930.9053425931.4879016095.9234166077.174654
Eenuc =-35224.638906-35225.297773-38840.609418-38410.858342
Exc =-291.984868-292.068653-277.778128-276.815059
1s-2275.627567-2275.618975
-2275.618502
-2455.709727-2459.393870
2s-373.083711-373.077505
-373.072792
-422.391556-423.270320
2p-357.503397-357.496705
-357.492913
-404.032140
-357.935825
-371.563587
3s-84.913551-84.906036
-84.904043
-96.995952-97.202817
3p-77.696030-77.688530
-77.686493
-88.775300
-78.842690
-81.785748
3d-64.197532-64.190567
-64.187465
-64.880617
-62.704934
-63.714764
4s-16.968447-16.962258
-16.957981
-19.956228-19.999661
4p-13.974907-13.968875
-13.964297
-16.558101
-14.261680
-14.929155
4d-8.520892-8.515414
-8.509763
-8.653550
-8.229578
-8.417688
4f-2.478665-2.494715
-2.445031
-1.230491
-1.157502
-1.192629
5s-1.631351-1.650984
-1.593179
-2.938369-2.944967
5p-1.454307-1.451504
-1.440502
-1.949008
-1.627429
-1.718234
5d-0.428771-0.455319
-0.379836
-0.410390
-0.386755
-0.396079
6s-0.388465-0.410099
-0.344367
-0.436086-0.436227

 

Created October 15, 2015, Updated April 21, 2017