Key to notation
85 At [Xe] 4f^14 5d^10 6s^2 6p^5
LDA LSD RLDA ScRLDA
Etot = -21261.555215 -21261.559507 -22865.077401 -22806.622360
Ekin = 21254.968349 21254.973586 26889.178263 25968.367009
Ecoul = 8414.956548 8415.002026 8745.233662 8705.032520
Eenuc = -50556.606342 -50556.656150 -58147.106215 -57129.005175
Exc = -374.873771 -374.878969 -352.383112 -351.016713
1s -3127.390276 -3127.390020 -3492.722747 -3500.223587
-3127.389361
2s -531.818350 -531.817931 -633.276697 -635.166109
-531.817614
2p -513.044243 -513.043911 -609.261271 -541.012473
-513.043417 -515.071968
3s -129.035542 -129.035178 -154.580820 -155.071769
-129.034768
3p -119.995013 -119.994678 -143.670470 -128.320674
-119.994208 -122.411315
3d -103.060375 -103.060021 -104.628658 -102.239988
-103.059586 -100.131690
4s -29.809515 -29.809319 -36.372756 -36.498027
-29.808590
4p -25.778264 -25.778088 -31.578897 -27.721853
-25.777319 -26.257094
4d -18.295162 -18.295002 -18.472225 -17.934481
-18.294202 -17.474523
4f -8.063483 -8.063341 -7.280489 -7.179639
-8.062505 -7.042030
5s -5.453383 -5.453871 -6.800978 -6.830845
-5.451841
5p -4.027061 -4.027678 -5.080651 -4.285709
-4.025394 -3.986868
5d -1.643758 -1.645227 -1.540437 -1.463449
-1.641235 -1.396355
6s -0.560189 -0.568327 -0.714249 -0.719446
-0.550769
6p -0.255453 -0.263450 -0.332945 -0.251597
-0.246260 -0.222891
85 At+ [Xe] 4f^14 5d^10 6s^2 6p^4
LDA LSD RLDA ScRLDA
Etot = -21261.161160 -21261.180969 -22864.676809 -22806.229827
Ekin = 21254.598034 21254.622228 26888.768880 25968.001268
Ecoul = 8387.567299 8387.738433 8717.226249 8677.097435
Eenuc = -50528.737086 -50528.928904 -58118.575457 -57100.597608
Exc = -374.589406 -374.612727 -352.096481 -350.730922
1s -3127.718467 -3127.716958 -3493.058681 -3500.558219
-3127.715478
2s -532.145536 -532.143676 -633.611229 -635.499623
-532.142964
2p -513.371578 -513.369910 -609.596073 -541.346107
-513.368801 -515.406573
3s -129.362344 -129.360627 -154.914897 -155.404889
-129.359705
3p -120.321851 -120.320198 -144.004598 -128.653806
-120.319144 -122.745389
3d -103.387226 -103.385528 -104.962720 -102.573090
-103.384551 -100.465737
4s -30.135934 -30.134618 -36.706499 -36.830833
-30.132981
4p -26.104681 -26.103409 -31.912644 -28.054621
-26.101684 -26.590779
4d -18.621559 -18.620322 -18.805883 -18.267195
-18.618529 -17.808159
4f -8.389848 -8.388655 -7.614084 -7.512300
-8.386779 -7.375613
5s -5.778320 -5.778624 -7.133569 -7.162538
-5.774065
5p -4.351752 -4.352359 -5.413091 -4.617045
-4.347215 -4.318979
5d -1.967166 -1.969682 -1.871103 -1.793148
-1.960679 -1.726635
6s -0.859787 -0.876872 -1.026983 -1.032261
-0.837155
6p -0.537986 -0.555178 -0.630623 -0.539648
-0.515288 -0.506089
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