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Atomic Reference Data for Electronic Structure Calculations, Erbium

Erbium

Key to notation
68 Er [Xe] 4f12 6s2
EnergyLDALSDRLDAScRLDA
Etot =-12494.718304-12494.746152-13068.169202-13055.061842
Ekin =12489.68240212489.71220714376.13083514108.042664
Ecoul =5005.1100055005.2275495127.7268975114.219595
Eenuc =-29730.765707-29730.908576-32324.747955-32030.841083
Exc =-258.745003-258.777332-247.278978-246.483018
1s-1961.799176-1961.797035
-1961.797030
-2092.062806-2094.758337
2s-316.310631-316.309432
-316.307167
-351.719264-352.348833
2p-302.018270-302.016669
-302.015286
-335.334797
-302.036272
-312.136138
3s-70.310142-70.327259
-70.287661
-78.823733-78.966296
3p-63.818655-63.834113
-63.797882
-71.573655
-64.574810
-66.698513
3d-51.682149-51.692892
-51.666213
-52.088642
-50.550603
-51.264473
4s-13.423547-13.453738
-13.388718
-15.518822-15.546812
4p-10.819574-10.849515
-10.785065
-12.613406
-11.030459
-11.501076
4d-6.127443-6.156868
-6.093618
-6.225804
-5.936804
-6.063848
4f-0.278577-0.304697
-0.249010
-0.150730
-0.110786
-0.128341
5s-1.616073-1.627896
-1.603272
-1.899052-1.902656
5p-0.935202-0.944381
-0.925366
-1.112665
-0.916053
-0.972445
6s-0.134905-0.135650
-0.134146
-0.146084-0.146042
68 Er+ [Xe] 4f12 6s1
EnergyLDALSDRLDAScRLDA
Etot =-12494.494134-12494.529960-13067.927245-13054.819994
Ekin =12489.47299112489.51354314375.85767014107.792222
Ecoul =4989.3278044989.5726945111.2760035097.746242
Eenuc =-29714.699413-29714.978633-32307.934808-32014.028561
Exc =-258.595516-258.637565-247.126110-246.329898
1s-1962.034521-1962.030569
-1962.030220
-2092.308599-2095.004265
2s-316.545274-316.542237
-316.539767
-351.963601-352.593466
2p-302.253018-302.249571
-302.247987
-335.579345
-302.280695
-312.380888
3s-70.544064-70.559309
-70.519655
-79.066608-79.209531
3p-64.052610-64.066201
-64.029900
-71.816606
-64.817688
-66.941770
3d-51.916190-51.925077
-51.898298
-52.331688
-50.793618
-51.507857
4s-13.657889-13.686238
-13.621042
-15.762256-15.790620
4p-11.053953-11.082068
-11.017408
-12.856914
-11.274163
-11.745091
4d-6.361899-6.389539
-6.325988
-6.469703
-6.180772
-6.308156
4f-0.513018-0.537684
-0.480987
-0.395194
-0.355198
-0.373129
5s-1.850983-1.862027
-1.835123
-2.146147-2.150054
5p-1.168969-1.178156
-1.155235
-1.359313
-1.162119
-1.219006
6s-0.317249-0.328652
-0.298921
-0.342011-0.342062

 

Created October 15, 2015, Updated April 24, 2017