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Atomic Reference Data for Electronic Structure Calculations, Cadmium

Cadmium

Key to notation
48 Cd [Kr] 4d10 5s2
EnergyLDALSDRLDAScRLDA
Etot =-5462.390982-5462.390982-5583.648689-5582.286913
Ekin =5459.0999225459.0999225839.2363935793.217213
Ecoul =2233.4193082233.4193082265.1518502262.334423
Eenuc =-13008.902423-13008.902423-13545.979295-13496.044867
Exc =-146.007788-146.007788-142.057637-141.793682
1s-941.476646-941.476646
-941.476646
-968.685259-969.310165
2s-136.832490-136.832490
-136.832490
-143.971950-144.099975
2p-127.635120-127.635120
-127.635120
-134.228401
-127.218969
-129.523048
3s-25.379908-25.379908
-25.379908
-26.826880-26.849077
3p-21.637522-21.637522
-21.637522
-22.890728
-21.637989
-22.045804
3d-14.685252-14.685252
-14.685252
-14.613763
-14.357938
-14.474437
4s-3.596069-3.596069
-3.596069
-3.874574-3.877079
4p-2.395260-2.395260
-2.395260
-2.605274
-2.389721
-2.457772
4d-0.470530-0.470530
-0.470530
-0.454121
-0.428348
-0.438592
5s-0.204228-0.204228
-0.204228
-0.218221-0.218222
48 Cd+ [Kr] 4d10 5s1
EnergyLDALSDRLDAScRLDA
Etot =-5462.057784-5462.065582-5583.295907-5581.934171
Ekin =5458.7867575458.7969005838.8605405792.862560
Ecoul =2218.4071642218.4711712249.7074302246.887349
Eenuc =-12993.458446-12993.530300-13530.030073-13480.114138
Exc =-145.793259-145.803354-141.833804-141.569943
1s-941.794919-941.793920
-941.792879
-969.013341-969.638063
2s-137.147869-137.146447
-137.146208
-144.296135-144.424186
2p-127.950692-127.949319
-127.948981
-134.552859
-127.543329
-129.847454
3s-25.696202-25.695102
-25.694355
-27.152029-27.174297
3p-21.953796-21.952686
-21.951957
-23.215845
-21.963130
-22.371008
3d-15.001258-15.000056
-14.999488
-14.938572
-14.682762
-14.799329
4s-3.914158-3.913549
-3.912206
-4.201748-4.204337
4p-2.713576-2.713321
-2.711307
-2.932777
-2.717389
-2.785474
4d-0.786279-0.788652
-0.752966
-0.779052
-0.781299
-0.763423
5s-0.467975-0.481110
-0.449823
-0.493205-0.493257

 

Created October 15, 2015, Updated April 19, 2017