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Atomic Reference Data for Electronic Structure Calculations, Francium

Francium

Key to notation
87 Fr [Rn] 7s1
EnergyLDALSDRLDAScRLDA
Etot =-22470.319655-22470.323520-24261.181280-24192.530442
Ekin =22463.57381022463.57948928819.09700627761.954723
Ecoul =8837.3039348837.4538989206.3552549160.816665
Eenuc =-53382.425806-53382.579676-61922.004994-60752.096807
Exc =-388.771593-388.777231-364.628547-363.205023
1s-3283.263399-3283.261687
-3283.261590
-3691.237709-3699.648866
2s-561.730450-561.728724
-561.728668
-675.289255-677.427454
2p-542.414240-542.412511
-542.412459
-650.172747
-544.812574
-573.443020
3s-137.959632-137.957911
-137.957850
-166.650089-167.214847
3p-128.607136-128.605413
-128.605354
-155.233928
-131.296207
-137.871313
3d-111.085223-111.083499
-111.083444
-112.844554
-107.826644
-110.185474
4s-32.861013-32.859316
-32.859215
-40.283439-40.432525
4p-28.648131-28.646434
-28.646332
-35.227647
-29.158472
-30.812973
4d-20.812462-20.810766
-20.810662
-20.988027
-19.852751
-20.380773
4f-10.050648-10.048954
-10.048848
-9.119091
-8.839399
-9.005802
5s-6.509516-6.507913
-6.507655
-8.081188-8.119568
5p-4.973280-4.971697
-4.971404
-6.217936
-4.906749
-5.263711
5d-2.360991-2.359477
-2.359062
-2.219772
-2.037131
-2.124168
6s-0.841848-0.840790
-0.839629
-1.043095-1.050624
6p-0.466197-0.465682
-0.463455
-0.577338
-0.409133
-0.453399
7s-0.076176-0.081674
-0.066668
-0.085606-0.085542
87 Fr+ [Xe] 4f14 5d10 6s2 6p6
EnergyLDALSDRLDAScRLDA
Etot =-22470.183728-22470.183728-24261.027659-24192.376822
Ekin =22463.44775722463.44775728818.90288027761.785930
Ecoul =8821.7535368821.7535369189.3541459143.765467
Eenuc =-53366.711580-53366.711580-61904.768004-60734.835381
Exc =-388.673442-388.673442-364.516679-363.092839
1s-3283.443556-3283.443556
-3283.443556
-3691.434864-3699.846447
2s-561.910592-561.910592
-561.910592
-675.486204-677.624957
2p-542.594368-542.594368
-542.594368
-650.369660
-545.009485
-573.640485
3s-138.139785-138.139785
-138.139785
-166.847037-167.412368
3p-128.787287-128.787287
-128.787287
-155.430868
-131.493145
-138.068826
3d-111.265376-111.265376
-111.265376
-113.041493
-108.023584
-110.382990
4s-33.041123-33.041123
-33.041123
-40.480348-40.630014
4p-28.828239-28.828239
-28.828239
-35.424554
-29.355367
-31.010451
4d-20.992568-20.992568
-20.992568
-21.184919
-20.049639
-20.578244
4f-10.230755-10.230755
-10.230755
-9.315978
-9.036283
-9.203269
5s-6.689396-6.689396
-6.689396
-8.277887-8.316850
5p-5.153124-5.153124
-5.153124
-6.414601
-5.103343
-5.460910
5d-2.540721-2.540721
-2.540721
-2.416227
-2.233556
-2.321195
6s-1.020428-1.020428
-1.020428
-1.238757-1.246904
6p-0.642931-0.642931
-0.642931
-0.771603
-0.600928
-0.646666

 

Created October 15, 2015, Updated April 21, 2017