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Atomic Reference Data for Electronic Structure Calculations, Osmium

Osmium

Key to notation
76 Os [Xe] 4f14 5d6 6s2
EnergyLDALSDRLDAScRLDA
Etot =-16286.295408-16286.375492-17237.891426-17210.516806
Ekin =16280.51003416280.60288619497.65452219010.365442
Ecoul =6537.1734166537.7083316735.5908706712.918147
Eenuc =-38791.574393-38792.187710-43174.748804-42638.478646
Exc =-312.404466-312.498998-296.388014-295.321749
1s-2475.238617-2475.230617
-2475.230330
-2691.929615-2696.350719
2s-409.522396-409.518648
-409.509887
-469.062660-470.130700
2p-393.154080-393.149454
-393.142414
-449.420042
-393.875269
-410.029278
3s-94.501324-94.495602
-94.491231
-109.196350-109.453174
3p-86.837047-86.831305
-86.826947
-100.353168
-88.228465
-91.766852
3d-72.497183-72.492312
-72.486123
-73.344765
-70.703374
-71.930129
4s-19.362527-19.359132
-19.350824
-23.012681-23.068246
4p-16.119671-16.116540
-16.107708
-19.292789
-16.434663
-17.253310
4d-10.176082-10.173814
-10.163251
-10.307655
-9.775568
-10.012243
4f-2.321175-2.321453
-2.305740
-1.985441
-1.882236
-1.933105
5s-2.738293-2.766534
-2.693546
-3.350595-3.358819
5p-1.757404-1.788715
-1.709392
-2.196894
-1.746762
-1.871239
5d-0.296791-0.329837
-0.249297
-0.262655
-0.223913
-0.238716
6s-0.191489-0.205619
-0.173551
-0.233439-0.233282
76 Os+ [Xe] 4f14 5d6 6s1
EnergyLDALSDRLDAScRLDA
Etot =-16285.988430-16286.097680-17237.530475-17210.156037
Ekin =16280.22171016280.35078019497.17001619009.950746
Ecoul =6516.1556596516.9186176713.1714376690.475376
Eenuc =-38770.156644-38771.031914-43151.699974-42615.476432
Exc =-312.209155-312.335164-296.171953-295.105726
1s-2475.518489-2475.507570
-2475.506789
-2692.229451-2696.650358
2s-409.800873-409.794398
-409.785265
-469.359631-470.427886
2p-393.432631-393.425255
-393.417862
-449.717221
-394.172247
-410.326517
3s-94.780096-94.771568
-94.766842
-109.493579-109.750715
3p-87.115816-87.107269
-87.102556
-100.650384
-88.525690
-92.064387
3d-72.775827-72.768177
-72.761634
-73.641780
-71.000404
-72.227471
4s-19.641394-19.635328
-19.626366
-23.310049-23.365951
4p-16.398525-16.392741
-16.383222
-19.590143
-16.732006
-17.550995
4d-10.454889-10.450011
-10.438687
-10.604922
-10.072827
-10.309845
4f-2.599967-2.597722
-2.581054
-2.282697
-2.179494
-2.230705
5s-3.017495-3.043835
-2.968003
-3.648163-3.656739
5p-2.036775-2.066421
-1.983239
-2.494843
-2.045013
-2.169775
5d-0.571223-0.605467
-0.511779
-0.554663
-0.514365
-0.530165
6s-0.427041-0.450412
-0.384155
-0.493161-0.493236

 

Created October 15, 2015, Updated April 21, 2017