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Atomic Reference Data for Electronic Structure Calculations, Chromium

Chromium

Key to notation
24 Cr [Ar] 3d5 4s1
EnergyLDALSDRLDAScRLDA
Etot =-1042.030238-1042.218348-1047.738289-1047.723197
Ekin =1040.6427161040.8599341057.9722061056.270005
Ecoul =441.867987442.886110443.665838443.512785
Eenuc =-2478.305541-2479.487016-2503.620900-2501.774322
Exc =-46.235400-46.477376-45.755433-45.731664
1s-213.881191-213.832160
-213.831065
-215.028330-215.070201
2s-24.113457-24.093755
-24.028398
-24.405800-24.411958
2p-20.526273-20.499415
-20.449201
-20.776016
-20.460135
-20.570871
3s-2.649085-2.678532
-2.522901
-2.697331-2.697883
3p-1.654230-1.683565
-1.530054
-1.689735
-1.652130
-1.664941
3d-0.118123-0.146363
-0.011316
-0.117045
-0.114177
-0.115300
4s-0.150445-0.166559
-0.094148
-0.153614-0.153632
24 Cr+ [Ar] 3d5
EnergyLDALSDRLDAScRLDA
Etot =-1041.772799-1041.944126-1047.476660-1047.461573
Ekin =1040.3998361040.5937831057.7166591056.018697
Ecoul =435.820759436.659731437.597234437.444433
Eenuc =-2471.887306-2472.870432-2497.165183-2495.323031
Exc =-46.106087-46.327208-45.625369-45.601672
1s-214.141591-214.099607
-214.099777
-215.290079-215.331849
2s-24.364446-24.352162
-24.285555
-24.657619-24.663763
2p-20.778141-20.758530
-20.707584
-21.028764
-20.712813
-20.823552
3s-2.908336-2.947057
-2.788182
-2.957299-2.957859
3p-1.914601-1.953053
-1.796930
-1.950848
-1.913427
-1.926185
3d-0.375577-0.411210
-0.274618
-0.375449
-0.372476
-0.373654

 

Created October 15, 2015, Updated April 14, 2017