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Atomic Reference Data for Electronic Structure Calculations, Silver

Silver

Key to notation
47 Ag [Kr] 4d10 5s1
EnergyLDALSDRLDAScRLDA
Etot =-5195.031215-5195.037351-5305.487822-5304.298884
Ekin =5191.8186005191.8267115537.4676415495.980760
Ecoul =2131.6184632131.7019912160.1921122157.628228
Eenuc =-12377.294484-12377.383542-12865.696462-12820.702324
Exc =-141.173794-141.182511-137.451114-137.205548
1s-900.324578-900.323018
-900.322342
-925.100814-925.674173
2s-129.859807-129.857873
-129.857927
-136.360076-136.476376
2p-120.913351-120.911471
-120.911414
-126.908805
-120.522583
-122.628414
3s-23.678437-23.676747
-23.676394
-24.991112-25.010846
3p-20.067630-20.065928
-20.065596
-21.201871
-20.073878
-20.441965
3d-13.367803-13.366019
-13.365839
-13.309422
-13.081156
-13.184815
4s-3.223090-3.221445
-3.221253
-3.480046-3.482162
4p-2.086602-2.085232
-2.084523
-2.280871
-2.092419
-2.152005
4d-0.298706-0.299962
-0.294005
-0.294880
-0.274268
-0.282334
5s-0.157407-0.167365
-0.142816
-0.172527-0.172492
47 Ag+ [Kr] 4d10
EnergyLDALSDRLDAScRLDA
Etot =-5194.755725-5194.755725-5305.191208-5304.002341
Ekin =5191.5606995191.5606995537.1425405495.678426
Ecoul =2117.9404872117.9404872146.1400182143.573484
Eenuc =-12363.255355-12363.255355-12851.204480-12806.230418
Exc =-141.001556-141.001556-137.269286-137.023834
1s-900.619298-900.619298
-900.619298
-925.404420-925.977570
2s-130.150963-130.150963
-130.150963
-136.659014-136.775336
2p-121.204744-121.204744
-121.204744
-127.208076
-120.821742
-122.927619
3s-23.971060-23.971060
-23.971060
-25.291531-25.311338
3p-20.360220-20.360220
-20.360220
-21.502242
-20.374293
-20.742439
3d-13.660016-13.660016
-13.660016
-13.609394
-13.381150
-13.484877
4s-3.519438-3.519438
-3.519438
-3.784263-3.786467
4p-2.383685-2.383685
-2.383685
-2.585905
-2.397825
-2.457382
4d-0.593717-0.593717
-0.593717
-0.598153
-0.577176
-0.585481

 

Created October 15, 2015, Updated April 19, 2017