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Atomic Reference Data for Electronic Structure Calculations, Cerium

Cerium

Key to notation
58 Ce [Xe] 4f1 5d1 6s2
EnergyLDALSDRLDAScRLDA
Etot =-8563.360285-8563.372995-8844.886564-8840.235965
Ekin =8559.3014238559.3159999460.5031259341.824041
Ecoul =3351.8335353351.9510263422.7888643416.006087
Eenuc =-20278.178413-20278.307405-21538.766207-21409.154942
Exc =-196.316831-196.332615-189.412346-188.911151
1s-1406.148284-1406.146012
-1406.146030
-1469.545032-1470.921989
2s-218.684842-218.683287
-218.681761
-235.530285-235.839099
2p-206.925148-206.923381
-206.922285
-222.648191
-206.405959
-211.562534
3s-47.035283-47.039499
-47.026461
-50.732489-50.798242
3p-41.938282-41.942039
-41.929920
-45.227471
-42.034423
-43.047142
3d-32.412569-32.415018
-32.405508
-32.330578
-31.641268
-31.964198
4s-9.432744-9.445521
-9.415425
-10.253086-10.266032
4p-7.532106-7.544884
-7.514797
-8.202550
-7.511212
-7.727476
4d-4.192548-4.205355
-4.175243
-4.127385
-4.005804
-4.060284
4f-0.337442-0.350169
-0.320436
-0.218982
-0.206647
-0.212073
5s-1.369728-1.381274
-1.354368
-1.490643-1.492564
5p-0.850110-0.861405
-0.835191
-0.926609
-0.824373
-0.855702
5d-0.140550-0.149835
-0.128708
-0.122052
-0.114561
-0.117564
6s-0.133974-0.138745
-0.128126
-0.142238-0.142266
58 Ce+ [Xe] 4f1 5d2
EnergyLDALSDRLDAScRLDA
Etot =-8563.166327-8563.194798-8844.649068-8839.998524
Ekin =8559.1134268559.1475309460.1786109341.545144
Ecoul =3344.6740513344.9261583414.4607843407.680347
Eenuc =-20270.657962-20270.937633-21529.921690-21400.358030
Exc =-196.295842-196.330853-189.366772-188.865985
1s-1406.273692-1406.268825
-1406.268924
-1469.692581-1471.069068
2s-218.806178-218.802712
-218.800158
-235.672805-235.981513
2p-207.046737-207.042912
-207.041035
-222.791076
-206.548653
-211.705165
3s-47.157975-47.160193
-47.146617
-50.876079-50.941808
3p-42.060950-42.062710
-42.050037
-45.371030
-42.178012
-43.190697
3d-32.534811-32.535361
-32.525069
-32.473729
-31.784443
-32.107343
4s-9.555932-9.566953
-9.535630
-10.396997-10.409939
4p-7.655243-7.666265
-7.634928
-8.346408-7.871310
4d-4.315489-4.326623
-4.295028
-4.270951
-4.149350
-4.203837
4f-0.461654-0.473923
-0.439960
-0.363755
-0.351488
-0.356886
5s-1.496960-1.511131
-1.473139
-1.636236-1.638153
5p-0.981206-0.996207
-0.956486
-1.075120
-0.974200
-1.005114
5d-0.281156-0.296409
-0.256350
-0.277077
-0.269436
-0.272521

 

Created October 15, 2015, Updated April 21, 2017