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Atomic Reference Data
for Electronic Structure Calculations

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Francium

 Key to notation
ASCII text
87   Fr   [Rn] 7s1
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -22470.319655 -22470.323520 -24261.181280 -24192.530442
Ekin = 22463.573810 22463.579489 28819.097006 27761.954723
Ecoul = 8837.303934 8837.453898 9206.355254 9160.816665
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
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -22470.183728 -22470.183728 -24261.027659 -24192.376822
Ekin = 22463.447757 22463.447757 28818.902880 27761.785930
Ecoul = 8821.753536 8821.753536 9189.354145 9143.765467
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
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