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Atomic Reference Data for Electronic Structure Calculations, Gold

Gold

Key to notation
79 Au [Xe] 4f14 5d10 6s1
EnergyLDALSDRLDAScRLDA
Etot =-17860.790943-17860.796573-18998.624707-18963.123612
Ekin =17854.71136517854.71878821747.19306221142.905064
Ecoul =7170.5460957170.6603577402.7634257375.492666
Eenuc =-42552.587217-42552.706633-47833.196642-47167.302579
Exc =-333.461185-333.469086-315.384552-314.218763
1s-2683.508245-2683.506932
-2683.506526
-2942.788882-2948.072638
2s-447.888973-447.887467
-447.887440
-519.426078-520.718432
2p-430.725701-430.724215
-430.724147
-498.421027
-431.864681
-450.888397
3s-104.824516-104.823089
-104.822939
-122.648439-122.965344
3p-96.707000-96.705574
-96.705422
-113.151177
-98.448596
-102.670737
3d-81.511751-81.510292
-81.510199
-82.619014
-79.440709
-80.917806
4s-22.078357-22.077005
-22.076733
-26.590306-26.660632
4p-18.578652-18.577304
-18.577025
-22.530703
-18.994015
-19.991252
4d-12.131815-12.130467
-12.130188
-12.329462
-11.667413
-11.962303
4f-3.486824-3.485485
-3.485198
-3.080939
-2.940841
-3.011085
5s-3.113936-3.112701
-3.112366
-3.966374-3.976365
5p-2.002495-2.001536
-2.000686
-2.642732
-2.036180
-2.199902
5d-0.304738-0.306572
-0.300133
-0.297880
-0.241534
-0.262411
6s-0.162334-0.171691
-0.149130
-0.222547-0.221999
79 Au+ [Xe] 4f14 5d10
EnergyLDALSDRLDAScRLDA
Etot =-17860.511437-17860.511437-18998.267137-18962.766598
Ekin =17854.44990117854.44990121746.64181421142.458857
Ecoul =7147.9308117147.9308117378.1991697350.891402
Eenuc =-42529.611115-42529.611115-47807.937929-47142.112467
Exc =-333.281034-333.281034-315.170191-314.004390
1s-2683.796683-2683.796683
-2683.796683
-2943.104055-2948.387545
2s-448.175657-448.175657
-448.175657
-519.737412-521.030090
2p-431.012457-431.012457
-431.012457
-498.732637
-432.176006
-451.200108
3s-105.111852-105.111852
-105.111852
-122.960405-123.277776
3p-96.994319-96.994319
-96.994319
-113.463106
-98.760565
-102.983164
3d-81.798857-81.798857
-81.798857
-82.930637
-79.752365
-81.229926
4s-22.366035-22.366035
-22.366035
-26.902694-26.973523
4p-18.866321-18.866321
-18.866321
-22.843077
-19.306414
-20.304150
4d-12.419441-12.419441
-12.419441
-12.641782
-11.979738
-12.275133
4f-3.774515-3.774515
-3.774515
-3.393362
-3.253276
-3.324028
5s-3.403600-3.403600
-3.403600
-4.280311-4.290834
5p-2.292859-2.292859
-2.292859
-2.957496
-2.351937
-2.515920
5d-0.592422-0.592422
-0.592422
-0.610286
-0.552412
-0.574458

 

Created October 15, 2015, Updated April 21, 2017