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Atomic Reference Data for Electronic Structure Calculations, Lead

Lead

Key to notation
82 Pb [Xe] 4f14 5d10 6s2 6p2
EnergyLDALSDRLDAScRLDA
Etot =-19518.993145-19519.010773-20872.887097-20827.188652
Ekin =19512.66268419512.68528924203.98225923456.921585
Ecoul =7781.9944597782.3430798060.9851868027.843592
Eenuc =-46459.627742-46459.993126-52804.004616-51979.373091
Exc =-354.022546-354.046015-333.849926-332.580738
1s-2901.078061-2901.073968
-2901.073264
-3209.559491-3215.862876
2s-488.843335-488.839044
-488.838798
-574.220773-575.785358
2p-470.877785-470.873595
-470.873136
-551.761782
-472.409787
-494.685076
3s-116.526852-116.522662
-116.522270
-137.902276-138.297315
3p-107.950391-107.946232
-107.945774
-127.717013
-109.992083
-115.001988
3d-91.889924-91.885734
-91.885331
-93.196164
-89.401978
-91.172486
4s-25.753330-25.749334
-25.748612
-31.188199-31.282373
4p-21.990564-21.986589
-21.985825
-26.770858
-22.420348
-23.632578
4d-15.030026-15.026070
-15.025272
-15.202782
-14.386516
-14.756230
4f-5.592532-5.588614
-5.587748
-4.998502
-4.813673
-4.913467
5s-4.206797-4.203583
-4.201576
-5.264036-5.282191
5p-2.941657-2.938665
-2.936250
-3.748596
-2.927281
-3.150698
5d-0.902393-0.901432
-0.894992
-0.839121
-0.743864
-0.784774
6s-0.357187-0.369628
-0.335143
-0.448677-0.450774
6p-0.141831-0.154876
-0.119481
-0.176692
-0.121877
-0.136111
82 Pb+ [Xe] 4f14 5d10 6s2 6p1
EnergyLDALSDRLDAScRLDA
Etot =-19518.738347-19518.743995-20872.631826-20826.937914
Ekin =19512.42682319512.43409024203.73601523456.695435
Ecoul =7759.2336897759.3060548037.6549258004.624000
Eenuc =-46436.583491-46436.661756-52780.381969-51955.883807
Exc =-353.815368-353.822384-333.640797-332.373541
1s-2901.359475-2901.358750
-2901.358306
-3209.848016-3216.149825
2s-489.123890-489.123028
-489.122871
-574.508135-576.071304
2p-471.158460-471.157663
-471.157372
-552.049374
-472.697230
-494.971135
3s-116.807238-116.806431
-116.806183
-138.189451-138.583105
3p-108.230799-108.230013
-108.229722
-128.004220
-110.279269
-115.287794
3d-92.170309-92.169504
-92.169247
-93.483295
-89.689106
-91.458233
4s-26.033586-26.032894
-26.032437
-31.475289-31.568084
4p-22.270819-22.270141
-22.269657
-27.057952
-22.707427
-23.918281
4d-15.310263-15.309596
-15.309090
-15.489837
-14.673565
-15.041903
4f-5.872744-5.872100
-5.871552
-5.285530
-5.100697
-5.199117
5s-4.486572-4.486343
-4.485066
-5.550862-5.567634
5p-3.221355-3.221265
-3.219725
-4.035446
-3.214138
-3.436175
5d-1.180875-1.182037
-1.177989
-1.124743
-1.029080
-1.068883
6s-0.611068-0.620400
-0.599125
-0.716099-0.717507
6p-0.374139-0.384038
-0.361311
-0.423787
-0.354490
-0.372662

 

Created October 15, 2015, Updated April 21, 2017