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Atomic Reference Data for Electronic Structure Calculations, Zinc

Zinc

Key to notation
30 Zn [Ar] 3d10 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1776.573850-1776.573850-1791.814585-1791.749887
Ekin =1774.6936451774.6936451821.2432701816.442682
Ecoul =774.056522774.056522778.401582778.037755
Eenuc =-4257.166094-4257.166094-4324.261826-4319.083631
Exc =-68.157922-68.157922-67.197611-67.146693
1s-344.969756-344.969756
-344.969756
-348.238248-348.334782
2s-41.531323-41.531323
-41.531323
-42.377969-42.393385
2p-36.648765-36.648765
-36.648765
-37.399138
-36.527739
-36.828060
3s-4.573041-4.573041
-4.573041
-4.713596-4.714959
3p-3.022363-3.022363
-3.022363
-3.130973
-3.018311
-3.055978
3d-0.398944-0.398944
-0.398944
-0.392096
-0.378946
-0.384209
4s-0.222725-0.222725
-0.222725
-0.228129-0.228145
30 Zn+ [Ar] 3d10 4s1
EnergyLDALSDRLDAScRLDA
Etot =-1776.207876-1776.217890-1791.440900-1791.376213
Ekin =1774.3483401774.3612421820.8743921816.081656
Ecoul =763.680544763.742286767.921182767.556971
Eenuc =-4246.298734-4246.370208-4313.261417-4308.090621
Exc =-67.938026-67.951210-66.975058-66.924219
1s-345.325662-345.324225
-345.322296
-348.598196-348.694606
2s-41.880292-41.877846
-41.877849
-42.730214-42.745633
2p-36.998361-36.996087
-36.995746
-37.752077
-36.880595
-37.180940
3s-4.927803-4.926226
-4.925164
-5.071726-5.073125
3p-3.377383-3.376153
-3.374419
-3.489392
-3.376900
-3.414547
3d-0.751534-0.752900
-0.745840
-0.748226
-0.734979
-0.740320
4s-0.516174-0.532602
-0.492331
-0.526244-0.526288

 

Created October 15, 2015, Updated April 19, 2017