Key to notation
79 Au [Xe] 4f^14 5d^10 6s^1
LDA LSD RLDA ScRLDA
Etot = -17860.790943 -17860.796573 -18998.624707 -18963.123612
Ekin = 17854.711365 17854.718788 21747.193062 21142.905064
Ecoul = 7170.546095 7170.660357 7402.763425 7375.492666
Eenuc = -42552.587217 -42552.706633 -47833.196642 -47167.302579
Exc = -333.461185 -333.469086 -315.384552 -314.218763
1s -2683.508245 -2683.506932 -2942.788882 -2948.072638
-2683.506526
2s -447.888973 -447.887467 -519.426078 -520.718432
-447.887440
2p -430.725701 -430.724215 -498.421027 -450.888397
-430.724147 -431.864681
3s -104.824516 -104.823089 -122.648439 -122.965344
-104.822939
3p -96.707000 -96.705574 -113.151177 -102.670737
-96.705422 -98.448596
3d -81.511751 -81.510292 -82.619014 -80.917806
-81.510199 -79.440709
4s -22.078357 -22.077005 -26.590306 -26.660632
-22.076733
4p -18.578652 -18.577304 -22.530703 -19.991252
-18.577025 -18.994015
4d -12.131815 -12.130467 -12.329462 -11.962303
-12.130188 -11.667413
4f -3.486824 -3.485485 -3.080939 -3.011085
-3.485198 -2.940841
5s -3.113936 -3.112701 -3.966374 -3.976365
-3.112366
5p -2.002495 -2.001536 -2.642732 -2.199902
-2.000686 -2.036180
5d -0.304738 -0.306572 -0.297880 -0.262411
-0.300133 -0.241534
6s -0.162334 -0.171691 -0.222547 -0.221999
-0.149130
79 Au+ [Xe] 4f^14 5d^10
LDA LSD RLDA ScRLDA
Etot = -17860.511437 -17860.511437 -18998.267137 -18962.766598
Ekin = 17854.449901 17854.449901 21746.641814 21142.458857
Ecoul = 7147.930811 7147.930811 7378.199169 7350.891402
Eenuc = -42529.611115 -42529.611115 -47807.937929 -47142.112467
Exc = -333.281034 -333.281034 -315.170191 -314.004390
1s -2683.796683 -2683.796683 -2943.104055 -2948.387545
-2683.796683
2s -448.175657 -448.175657 -519.737412 -521.030090
-448.175657
2p -431.012457 -431.012457 -498.732637 -451.200108
-431.012457 -432.176006
3s -105.111852 -105.111852 -122.960405 -123.277776
-105.111852
3p -96.994319 -96.994319 -113.463106 -102.983164
-96.994319 -98.760565
3d -81.798857 -81.798857 -82.930637 -81.229926
-81.798857 -79.752365
4s -22.366035 -22.366035 -26.902694 -26.973523
-22.366035
4p -18.866321 -18.866321 -22.843077 -20.304150
-18.866321 -19.306414
4d -12.419441 -12.419441 -12.641782 -12.275133
-12.419441 -11.979738
4f -3.774515 -3.774515 -3.393362 -3.324028
-3.774515 -3.253276
5s -3.403600 -3.403600 -4.280311 -4.290834
-3.403600
5p -2.292859 -2.292859 -2.957496 -2.515920
-2.292859 -2.351937
5d -0.592422 -0.592422 -0.610286 -0.574458
-0.592422 -0.552412
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