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Atomic Reference Data for Electronic Structure Calculations, Radon

Radon

Key to notation
86 Rn [Xe] 4f14 5d10 6s2 6p6
EnergyLDALSDRLDAScRLDA
Etot =-21861.346869-21861.346869-23556.323085-23492.950469
Ekin =21854.67270021854.67270027839.56279126852.806124
Ecoul =8632.0160398632.0160398980.8900668938.051530
Eenuc =-51966.120382-51966.120382-60018.170941-58926.599137
Exc =-381.915225-381.915225-358.605001-357.208986
1s-3204.756288-3204.756288
-3204.756288
-3590.911234-3598.855827
2s-546.577960-546.577960
-546.577960
-653.943650-655.954489
2p-527.533025-527.533025
-527.533025
-629.384272
-529.745459
-557.005834
3s-133.369144-133.369144
-133.369144
-160.451783-160.979050
3p-124.172862-124.172862
-124.172862
-149.290847
-126.726749
-132.962557
3d-106.945006-106.945006
-106.945006
-108.610708
-103.858731
-106.090128
4s-31.230804-31.230804
-31.230804
-38.215793-38.353106
4p-27.108985-27.108985
-27.108985
-33.292086
-27.607283
-29.165132
4d-19.449994-19.449994
-19.449994
-19.630351
-18.565610
-19.059234
4f-8.953318-8.953318
-8.953318
-8.102001
-7.843506
-7.995594
5s-5.889683-5.889683
-5.889683
-7.349489-7.383977
5p-4.408702-4.408702
-4.408702
-5.558376
-4.359837
-4.687307
5d-1.911329-1.911329
-1.911329
-1.793818
-1.631236
-1.708347
6s-0.626570-0.626570
-0.626570
-0.804950-0.811281
6p-0.293180-0.293180
-0.293180
-0.387498
-0.255692
-0.289891
86 Rn+ [Xe] 4f14 5d10 6s2 6p5
EnergyLDALSDRLDAScRLDA
Etot =-21860.907539-21860.912366-23555.874800-23492.511884
Ekin =21854.25844521854.26427627839.09731126852.394903
Ecoul =8603.0929158603.1302498951.3186178908.538753
Eenuc =-51936.651861-51936.694235-59987.996223-58896.546636
Exc =-381.607039-381.612655-358.294505-356.898904
1s-3205.099250-3205.099181
-3205.098338
-3591.262329-3599.205691
2s-546.919858-546.919586
-546.919164
-654.293231-656.303179
2p-527.875083-527.874920
-527.874276
-629.734142
-530.095111
-557.354648
3s-133.710589-133.710381
-133.709849
-160.800822-161.327271
3p-124.514348-124.514178
-124.513571
-149.639944
-127.075780
-133.310788
3d-107.286516-107.286323
-107.285757
-108.959739
-104.207744
-106.438335
4s-31.571779-31.571784
-31.570847
-38.564411-38.700933
4p-27.449958-27.449988
-27.449002
-33.640710
-27.955826
-29.512910
4d-19.790948-19.790996
-19.789974
-19.978867
-18.914099
-19.406950
4f-9.294243-9.294310
-9.293252
-8.450449
-8.191939
-8.343254
5s-6.228898-6.229753
-6.227190
-7.696701-7.730454
5p-4.747644-4.748647
-4.745792
-5.905405
-4.706453
-5.033342
5d-2.249004-2.250891
-2.246258
-2.138982
-1.976010
-2.052722
6s-0.940318-0.949459
-0.929994
-1.132076-1.138746
6p-0.590587-0.599678
-0.580343
-0.700457
-0.553814
-0.593265

 

Created October 15, 2015, Updated April 21, 2017