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Atomic Reference Data for Electronic Structure Calculations, Astatine

Astatine

Key to notation
85 At [Xe] 4f14 5d10 6s2 6p5
EnergyLDALSDRLDAScRLDA
Etot =-21261.555215-21261.559507-22865.077401-22806.622360
Ekin =21254.96834921254.97358626889.17826325968.367009
Ecoul =8414.9565488415.0020268745.2336628705.032520
Eenuc =-50556.606342-50556.656150-58147.106215-57129.005175
Exc =-374.873771-374.878969-352.383112-351.016713
1s-3127.390276-3127.390020
-3127.389361
-3492.722747-3500.223587
2s-531.818350-531.817931
-531.817614
-633.276697-635.166109
2p-513.044243-513.043911
-513.043417
-609.261271
-515.071968
-541.012473
3s-129.035542-129.035178
-129.034768
-154.580820-155.071769
3p-119.995013-119.994678
-119.994208
-143.670470
-122.411315
-128.320674
3d-103.060375-103.060021
-103.059586
-104.628658
-100.131690
-102.239988
4s-29.809515-29.809319
-29.808590
-36.372756-36.498027
4p-25.778264-25.778088
-25.777319
-31.578897
-26.257094
-27.721853
4d-18.295162-18.295002
-18.294202
-18.472225
-17.474523
-17.934481
4f-8.063483-8.063341
-8.062505
-7.280489
-7.042030
-7.179639
5s-5.453383-5.453871
-5.451841
-6.800978-6.830845
5p-4.027061-4.027678
-4.025394
-5.080651
-3.986868
-4.285709
5d-1.643758-1.645227
-1.641235
-1.540437
-1.396355
-1.463449
6s-0.560189-0.568327
-0.550769
-0.714249-0.719446
6p-0.255453-0.263450
-0.246260
-0.332945
-0.222891
-0.251597
85 At+ [Xe] 4f14 5d10 6s2 6p4
EnergyLDALSDRLDAScRLDA
Etot =-21261.161160-21261.180969-22864.676809-22806.229827
Ekin =21254.59803421254.62222826888.76888025968.001268
Ecoul =8387.5672998387.7384338717.2262498677.097435
Eenuc =-50528.737086-50528.928904-58118.575457-57100.597608
Exc =-374.589406-374.612727-352.096481-350.730922
1s-3127.718467-3127.716958
-3127.715478
-3493.058681-3500.558219
2s-532.145536-532.143676
-532.142964
-633.611229-635.499623
2p-513.371578-513.369910
-513.368801
-609.596073
-515.406573
-541.346107
3s-129.362344-129.360627
-129.359705
-154.914897-155.404889
3p-120.321851-120.320198
-120.319144
-144.004598
-122.745389
-128.653806
3d-103.387226-103.385528
-103.384551
-104.962720
-100.465737
-102.573090
4s-30.135934-30.134618
-30.132981
-36.706499-36.830833
4p-26.104681-26.103409
-26.101684
-31.912644
-26.590779
-28.054621
4d-18.621559-18.620322
-18.618529
-18.805883
-17.808159
-18.267195
4f-8.389848-8.388655
-8.386779
-7.614084
-7.375613
-7.512300
5s-5.778320-5.778624
-5.774065
-7.133569-7.162538
5p-4.351752-4.352359
-4.347215
-5.413091
-4.318979
-4.617045
5d-1.967166-1.969682
-1.960679
-1.871103
-1.726635
-1.793148
6s-0.859787-0.876872
-0.837155
-1.026983-1.032261
6p-0.537986-0.555178
-0.515288
-0.630623
-0.506089
-0.539648

 

Created October 15, 2015, Updated April 21, 2017