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Atomic Reference Data
for Electronic Structure Calculations

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Bromine

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35   Br   [Ar] 3d10 4s2 4p5
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2570.620700 -2570.626651 -2600.688476 -2600.512192
Ekin = 2568.365427 2568.372520 2660.747180 2650.768984
Ecoul = 1098.492305 1098.521830 1107.315080 1106.608840
Eenuc = -6149.802515 -6149.837853 -6282.590113 -6271.817272
Exc = -87.675917 -87.683149 -86.160623 -86.072744
1s -480.182643 -480.182834
-480.180431		 -486.764820 -486.941125
2s -61.710022 -61.709832
-61.708277		 -63.404618 -63.435363
2p -55.677960 -55.678096
-55.675875		 -57.203337
-55.470409		 -56.060938
3s -8.409057 -8.409763
-8.406555		 -8.691849 -8.695492
3p -6.298805 -6.299711
-6.296097		 -6.524625
-6.274331		 -6.357818
3d -2.522110 -2.523476
-2.518928		 -2.487192
-2.447301		 -2.464447
4s -0.720066 -0.731934
-0.706135		 -0.745008 -0.745247
4p -0.295334 -0.306343
-0.282508		 -0.306775
-0.288098		 -0.294158


35   Br+   [Ar] 3d10 4s2 4p4
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2570.152878 -2570.180737 -2600.221333 -2600.045268
Ekin = 2567.923969 2567.957177 2660.307502 2650.329405
Ecoul = 1084.510154 1084.624085 1093.299397 1092.592433
Eenuc = -6135.245402 -6135.387554 -6268.001861 -6257.228635
Exc = -87.341600 -87.374445 -85.826371 -85.738471
1s -480.599887 -480.598539
-480.593139		 -487.182981 -487.359281
2s -62.123746 -62.121630
-62.118143		 -63.819266 -63.850018
2p -56.092209 -56.090814
-56.085825		 -57.618554
-55.885552		 -56.476111
3s -8.820428 -8.820520
-8.813301		 -9.104206 -9.107871
3p -6.710104 -6.710645
-6.702503		 -6.936930
-6.686556		 -6.770091
3d -2.932812 -2.934365
-2.924105		 -2.898800
-2.858865		 -2.876052
4s -1.095094 -1.119942
-1.061079		 -1.122276 -1.122575
4p -0.648328 -0.672096
-0.615988		 -0.662384
-0.640948		 -0.647981
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