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Atomic Reference Data for Electronic Structure Calculations, Zirconium

Zirconium

Key to notation
40 Zr [Kr] 4d2 5s2
EnergyLDALSDRLDAScRLDA
Etot =-3536.737751-3536.757227-3590.981773-3590.562114
Ekin =3534.1242103534.1475503701.9371313682.931961
Ecoul =1464.2361061464.4083521479.7628031478.485579
Eenuc =-8426.900586-8427.089908-8666.747028-8646.186552
Exc =-108.197480-108.223220-105.934679-105.793101
1s-639.292236-639.287374
-639.287427
-651.299693-651.600432
2s-87.237062-87.234936
-87.229321
-90.341290-90.397890
2p-80.010043-80.007226
-80.003000
-82.836701
-79.706582
-80.760475
3s-14.230432-14.227694
-14.223725
-14.787806-14.796077
3p-11.514415-11.511865
-11.507511
-11.976640
-11.477238
-11.642923
3d-6.544643-6.542856
-6.536921
-6.481276
-6.389633
-6.430540
4s-1.918971-1.931667
-1.897000
-1.998169-1.999072
4p-1.186597-1.201029
-1.162960
-1.238365
-1.172340
-1.193806
4d-0.150673-0.166507
-0.127459
-0.140845
-0.136069
-0.137946
5s-0.162391-0.171319
-0.150253
-0.168231-0.168254
40 Zr+ [Kr] 4d2 5s1
EnergyLDALSDRLDAScRLDA
Etot =-3536.475952-3536.517146-3590.712330-3590.292671
Ekin =3533.8784403533.9303773701.6675403682.670265
Ecoul =1454.5558391454.7597371469.9795121468.701455
Eenuc =-8416.876136-8417.125219-8656.590148-8636.036682
Exc =-108.034095-108.082041-105.769234-105.627709
1s-639.540293-639.534657
-639.533975
-651.550783-651.851439
2s-87.483082-87.480726
-87.474244
-90.589909-90.646520
2p-80.256222-80.253082
-80.248089
-83.085509
-79.955345
-81.009258
3s-14.476636-14.473699
-14.468623
-15.036594-15.044895
3p-11.760604-11.757880
-11.752371
-12.225409
-11.726000
-11.891717
3d-6.790691-6.788819
-6.781618
-6.729876
-6.638232
-6.679171
4s-2.164511-2.178506
-2.138998
-2.246301-2.247241
4p-1.431897-1.447942
-1.403751
-1.486333
-1.420252
-1.441776
4d-0.386045-0.406846
-0.350190
-0.378066
-0.372852
-0.374943
5s-0.365257-0.383850
-0.329925
-0.374812-0.374868

 

Created October 15, 2015, Updated April 14, 2017