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Atomic Reference Data for Electronic Structure Calculations, Platinum

Platinum

Key to notation
78 Pt [Xe] 4f14 5d9 6s1
EnergyLDALSDRLDAScRLDA
Etot =-17326.576377-17326.590110-18399.215801-18366.632397
Ekin =17320.59284717320.60971020975.23952820412.559146
Ecoul =6958.3487066958.5463477178.0338367152.388812
Eenuc =-41279.089979-41279.301033-46243.444057-45623.668053
Exc =-326.427950-326.445135-309.045109-307.912303
1s-2613.096532-2613.094116
-2613.093624
-2857.485793-2862.466310
2s-434.858003-434.856671
-434.854095
-502.202126-503.415250
2p-417.960530-417.958967
-417.956843
-481.660768
-418.961606
-436.988473
3s-101.274869-101.273007
-101.271514
-118.010661-118.306156
3p-93.309108-93.307239
-93.305758
-108.735067
-94.938089
-98.921767
3d-78.400271-78.398627
-78.396696
-79.426231
-76.435279
-77.824850
4s-21.110651-21.109418
-21.106712
-25.328067-25.393016
4p-17.697297-17.696143
-17.693280
-21.383680
-18.087196
-19.021554
4d-11.419476-11.418557
-11.415227
-11.603639
-10.987462
-11.261688
4f-3.038049-3.037646
-3.033285
-2.666956
-2.539966
-2.603179
5s-2.950526-2.957320
-2.938520
-3.727034-3.736270
5p-1.884256-1.891890
-1.871371
-2.461916
-1.912464
-2.061800
5d-0.273634-0.283902
-0.257852
-0.265999
-0.216936-0.216936
-0.235132
6s-0.161308-0.172888
-0.143855
-0.218086-0.217611
78 Pt+ [Xe] 4f14 5d9
EnergyLDALSDRLDAScRLDA
Etot =-17326.300248-17326.305178-18398.866675-18366.283753
Ekin =17320.33438717320.34002620974.71291120412.129186
Ecoul =6936.5947426936.6264907154.5454357128.866772
Eenuc =-41256.976406-41257.012975-46219.285439-45599.572916
Exc =-326.252971-326.258718-308.839583-307.706796
1s-2613.377672-2613.377245
-2613.377161
-2857.791164-2862.771428
2s-435.137400-435.138216
-435.135655
-502.503805-503.717227
2p-418.240000-418.240567
-418.238502
-481.962711
-419.263282
-437.290506
3s-101.554890-101.555111
-101.553764
-118.312929-118.608855
3p-93.589113-93.589326
-93.587993
-109.037303
-95.240360
-99.224460
3d-78.680070-78.680537
-78.678691
-79.728175
-76.737252
-78.127252
4s-21.390972-21.391760
-21.389319
-25.630696-25.696109
4p-17.977609-17.978471
-17.975880
-21.686294
-18.389823
-19.324645
4d-11.699743-11.700838
-11.697781
-11.906185
-11.290010
-11.564704
4f-3.318381-3.319985
-3.315905
-2.969598
-2.842619
-2.906300
5s-3.232724-3.241519
-3.222971
-4.031025-4.040753
5p-2.167177-2.176569
-2.156819
-2.766743
-2.218232
-2.367803
5d-0.553524-0.562950
-0.543223
-0.567995
-0.517367
-0.536707

 

Created October 15, 2015, Updated May 21, 2018