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Atomic Reference Data for Electronic Structure Calculations, Palladium

Palladium

Key to notation
46 Pd [Kr] 4d10
EnergyLDALSDRLDAScRLDA
Etot =-4935.368406-4935.368406-5035.797726-5034.762697
Ekin =4932.2345164932.2345165245.9509285208.615789
Ecoul =2031.6458382031.6458382057.3105222054.981238
Eenuc =-11762.875805-11762.875805-12206.188696-12165.717343
Exc =-136.372955-136.372955-132.870481-132.642382
1s-860.134909-860.134909
-860.134909
-882.650191-883.175511
2s-123.105078-123.105078
-123.105078
-129.011482-129.116947
2p-114.408286-114.408286
-114.408286
-119.848810
-114.041863
-115.962602
3s-22.060898-22.060898
-22.060898
-23.249302-23.266796
3p-18.580798-18.580798
-18.580798
-19.605164
-18.592062
-18.923424
3d-12.132197-12.132197
-12.132197
-12.085637
-11.882662
-11.974563
4s-2.889173-2.889173
-2.889173
-3.126694-3.128465
4p-1.815215-1.815215
-1.815215
-1.995682
-1.831435
-1.883435
4d-0.160771-0.160771
-0.160771
-0.168447
-0.152335
-0.158507
46 Pd+ [Kr] 4d9
EnergyLDALSDRLDAScRLDA
Etot =-4935.018267-4935.023835-5035.452296-5034.417428
Ekin =4931.9115394931.9178385245.6408025208.302213
Ecoul =2012.5146752012.5380532038.4470712036.108621
Eenuc =-11743.433281-11743.461987-12187.023514-12146.539938
Exc =-136.011201-136.017740-132.516655-132.288323
1s-860.558354-860.557793
-860.557661
-883.067493-883.593044
2s-123.530879-123.533372
-123.527123
-129.431023-129.536680
2p-114.833819-114.835600
-114.830772
-120.268065
-114.461188
-116.382099
3s-22.486920-22.488485
-22.484192
-23.669198-23.686881
3p-19.006804-19.008535
-19.003904
-20.025041
-19.011959
-19.343504
3d-12.558310-12.560765
-12.554671
-12.505623
-12.302652
-12.394740
4s-3.311422-3.322873
-3.298724
-3.543933-3.545912
4p-2.234607-2.246176
-2.221813
-2.410596
-2.245360
-2.297900
4d-0.555050-0.565667
-0.543390
-0.558236
-0.540468
-0.547511

 

Created October 15, 2015, Updated April 19, 2017