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Atomic: M.A.C. | Reference
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Atomic Reference Data for Electronic Structure Calculations
Radon; Rn  [Xe] 4f14 5d10 6s2 6p6
LDA LSD RLDA ScRLDA
Etot -21861.346869 -21861.346869 -23556.323085 -23492.950469
Ekin 21854.672700 21854.672700 27839.562791 26852.806124
Ecoul 8632.016039 8632.016039 8980.890066 8938.051530
Eenuc -51966.120382 -51966.120382 -60018.170941 -58926.599137
Exc -381.915225 -381.915225 -358.605001 -357.208986
1s -3204.756288 -3204.756288 -3590.911234 -3598.855827
-3204.756288
2s -546.577960 -546.577960 -653.943650 -655.954489
-546.577960
2p -527.533025 -527.533025 -629.384272 -557.005834
-527.533025 -529.745459
3s -133.369144 -133.369144 -160.451783 -160.979050
-133.369144
3p -124.172862 -124.172862 -149.290847 -132.962557
-124.172862 -126.726749
3d -106.945006 -106.945006 -108.610708 -106.090128
-106.945006 -103.858731
4s -31.230804 -31.230804 -38.215793 -38.353106
-31.230804
4p -27.108985 -27.108985 -33.292086 -29.165132
-27.108985 -27.607283
4d -19.449994 -19.449994 -19.630351 -19.059234
-19.449994 -18.565610
4f -8.953318 -8.953318 -8.102001 -7.995594
-8.953318 -7.843506
5s -5.889683 -5.889683 -7.349489 -7.383977
-5.889683
5p -4.408702 -4.408702 -5.558376 -4.687307
-4.408702 -4.359837
5d -1.911329 -1.911329 -1.793818 -1.708347
-1.911329 -1.631236
6s -0.626570 -0.626570 -0.804950 -0.811281
-0.626570
6p -0.293180 -0.293180 -0.387498 -0.289891
-0.293180 -0.255692
Radon; Rn+  [Xe] 4f14 5d10 6s2 6p5
LDA LSD RLDA ScRLDA
Etot -21860.907539 -21860.912366 -23555.874800 -23492.511884
Ekin 21854.258445 21854.264276 27839.097311 26852.394903
Ecoul 8603.092915 8603.130249 8951.318617 8908.538753
Eenuc -51936.651861 -51936.694235 -59987.996223 -58896.546636
Exc -381.607039 -381.612655 -358.294505 -356.898904
1s -3205.099250 -3205.099181 -3591.262329 -3599.205691
-3205.098338
2s -546.919858 -546.919586 -654.293231 -656.303179
-546.919164
2p -527.875083 -527.874920 -629.734142 -557.354648
-527.874276 -530.095111
3s -133.710589 -133.710381 -160.800822 -161.327271
-133.709849
3p -124.514348 -124.514178 -149.639944 -133.310788
-124.513571 -127.075780
3d -107.286516 -107.286323 -108.959739 -106.438335
-107.285757 -104.207744
4s -31.571779 -31.571784 -38.564411 -38.700933
-31.570847
4p -27.449958 -27.449988 -33.640710 -29.512910
-27.449002 -27.955826
4d -19.790948 -19.790996 -19.978867 -19.406950
-19.789974 -18.914099
4f -9.294243 -9.294310 -8.450449 -8.343254
-9.293252 -8.191939
5s -6.228898 -6.229753 -7.696701 -7.730454
-6.227190
5p -4.747644 -4.748647 -5.905405 -5.033342
-4.745792 -4.706453
5d -2.249004 -2.250891 -2.138982 -2.052722
-2.246258 -1.976010
6s -0.940318 -0.949459 -1.132076 -1.138746
-0.929994
6p -0.590587 -0.599678 -0.700457 -0.593265
-0.580343 -0.553814