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Atomic Reference Data for Electronic Structure Calculations, Mercury

Mercury

Key to notation
80 Hg [Xe] 4f14 5d10 6s2
EnergyLDALSDRLDAScRLDA
Etot =-18404.274220-18404.274220-19610.685763-19572.039277
Ekin =18398.10838718398.10838722542.37945721893.543019
Ecoul =7374.9949967374.9949967623.2599537594.228549
Eenuc =-43837.047179-43837.047179-49454.730395-48739.415505
Exc =-340.330424-340.330424-321.594778-320.395340
1s-2755.022637-2755.022637
-2755.022637
-3029.900293-3035.505153
2s-461.278640-461.278640
-461.278640
-537.186737-538.563629
2p-443.848676-443.848676
-443.848676
-515.707614
-445.096377
-465.159286
3s-108.597921-108.597921
-108.597921
-127.530438-127.870661
3p-100.328031-100.328031
-100.328031
-117.807774
-102.150248
-106.622314
3d-84.845492-84.845492
-84.845492
-86.000958
-82.626504
-84.195815
4s-23.222921-23.222921
-23.222921
-28.009753-28.086349
4p-19.636187-19.636187
-19.636187
-23.832949
-20.041059
-21.105095
4d-13.019221-13.019221
-13.019221
-13.193867
-12.483256
-12.800533
4f-4.110291-4.110291
-4.110291
-3.630123
-3.476034
-3.554327
5s-3.423486-3.423486
-3.423486
-4.323437-4.334810
5p-2.261975-2.261975
-2.261975
-2.937372
-2.265133
-2.446106
5d-0.452552-0.452552
-0.452552
-0.413653
-0.345891
-0.371655
6s-0.205137-0.205137
-0.205137
-0.260888-0.260552
80 Hg+ [Xe] 4f14 5d10 6s1
EnergyLDALSDRLDAScRLDA
Etot =-18403.943001-18403.949940-19610.281408-19571.635299
Ekin =18397.79733618397.80635022541.79190521893.055932
Ecoul =7350.6790077350.7649687596.7337277567.670340
Eenuc =-43812.305927-43812.398920-49427.463170-48712.217151
Exc =-340.113417-340.122338-321.343869-320.144421
1s-2755.329777-2755.328902
-2755.328297
-3030.236886-3035.841460
2s-461.584280-461.583176
-461.583016
-537.519852-538.897016
2p-444.154385-444.153298
-444.153100
-516.040980
-445.429474
-465.492715
3s-108.903989-108.902976
-108.902690
-127.863996-128.204621
3p-100.634090-100.633077
-100.632788
-118.141304
-102.483806
-106.956269
3d-85.151394-85.150343
-85.150118
-86.334227
-82.959799
-84.529514
4s-23.529187-23.528309
-23.527796
-28.343632-28.420664
4p-19.942443-19.941574
-19.941046
-24.166815
-20.374941
-21.439411
4d-13.325438-13.324576
-13.324034
-13.527677
-12.817068
-13.134785
4f-4.416525-4.415689
-4.415107
-3.963981
-3.809900
-3.888635
5s-3.730550-3.730147
-3.728926
-4.658173-4.670004
5p-2.569262-2.569220
-2.567315
-3.272565
-2.600850
-2.782151
5d-0.756766-0.759578
-0.751876
-0.745420
-0.676276
-0.703069
6s-0.462613-0.474533
-0.446673
-0.553055-0.552973

 

Created October 15, 2015, Updated April 21, 2017