Key to notation
78 Pt [Xe] 4f^14 5d^9 6s^1
LDA LSD RLDA ScRLDA
Etot = -17326.576377 -17326.590110 -18399.215801 -18366.632397
Ekin = 17320.592847 17320.609710 20975.239528 20412.559146
Ecoul = 6958.348706 6958.546347 7178.033836 7152.388812
Eenuc = -41279.089979 -41279.301033 -46243.444057 -45623.668053
Exc = -326.427950 -326.445135 -309.045109 -307.912303
1s -2613.096532 -2613.094116 -2857.485793 -2862.466310
-2613.093624
2s -434.858003 -434.856671 -502.202126 -503.415250
-434.854095
2p -417.960530 -417.958967 -481.660768 -436.988473
-417.956843 -418.961606
3s -101.274869 -101.273007 -118.010661 -118.306156
-101.271514
3p -93.309108 -93.307239 -108.735067 -98.921767
-93.305758 -94.938089
3d -78.400271 -78.398627 -79.426231 -77.824850
-78.396696 -76.435279
4s -21.110651 -21.109418 -25.328067 -25.393016
-21.106712
4p -17.697297 -17.696143 -21.383680 -19.021554
-17.693280 -18.087196
4d -11.419476 -11.418557 -11.603639 -11.261688
-11.415227 -10.987462
4f -3.038049 -3.037646 -2.666956 -2.603179
-3.033285 -2.539966
5s -2.950526 -2.957320 -3.727034 -3.736270
-2.938520
5p -1.884256 -1.891890 -2.461916 -2.061800
-1.871371 -1.912464
5d -0.273634 -0.283902 -0.265999 -0.235132
-0.257852 -0.216936
6s -0.161308 -0.172888 -0.218086 -0.217611
-0.143855
78 Pt+ [Xe] 4f^14 5d^9
LDA LSD RLDA ScRLDA
Etot = -17326.300248 -17326.305178 -18398.866675 -18366.283753
Ekin = 17320.334387 17320.340026 20974.712911 20412.129186
Ecoul = 6936.594742 6936.626490 7154.545435 7128.866772
Eenuc = -41256.976406 -41257.012975 -46219.285439 -45599.572916
Exc = -326.252971 -326.258718 -308.839583 -307.706796
1s -2613.377672 -2613.377245 -2857.791164 -2862.771428
-2613.377161
2s -435.137400 -435.138216 -502.503805 -503.717227
-435.135655
2p -418.240000 -418.240567 -481.962711 -437.290506
-418.238502 -419.263282
3s -101.554890 -101.555111 -118.312929 -118.608855
-101.553764
3p -93.589113 -93.589326 -109.037303 -99.224460
-93.587993 -95.240360
3d -78.680070 -78.680537 -79.728175 -78.127252
-78.678691 -76.737252
4s -21.390972 -21.391760 -25.630696 -25.696109
-21.389319
4p -17.977609 -17.978471 -21.686294 -19.324645
-17.975880 -18.389823
4d -11.699743 -11.700838 -11.906185 -11.564704
-11.697781 -11.290010
4f -3.318381 -3.319985 -2.969598 -2.906300
-3.315905 -2.842619
5s -3.232724 -3.241519 -4.031025 -4.040753
-3.222971
5p -2.167177 -2.176569 -2.766743 -2.367803
-2.156819 -2.218232
5d -0.553524 -0.562950 -0.567995 -0.536707
-0.543223 -0.517367
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