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Atomic Reference Data for Electronic Structure Calculations, Iridium

Iridium

Key to notation
77 Ir [Xe] 4f14 5d7 6s2
EnergyLDALSDRLDAScRLDA
Etot =-16801.677471-16801.722861-17812.347935-17782.469078
Ekin =16795.79804916795.85029320225.77939219701.968192
Ecoul =6740.6489886740.9178556950.7744326926.638444
Eenuc =-40018.842379-40019.155929-44686.284140-44109.558374
Exc =-319.282128-319.335079-302.617619-301.517340
1s-2543.761342-2543.757371
-2543.757098
-2773.939780-2778.633804
2s-422.159424-422.158998
-422.151653
-485.484666-486.623456
2p-405.526834-405.525685
-405.519767
-465.397055
-406.365923
-423.436920
3s-97.923081-97.921005
-97.917213
-113.594039-113.869808
3p-90.108427-90.106331
-90.102565
-104.536469
-91.598032
-95.354191
3d-75.485027-75.483651
-75.478392
-76.401812
-73.589708
-74.896156
4s-20.294290-20.294035
-20.287014
-24.202102-24.262392
4p-16.966578-16.966543
-16.959085
-20.370964
-17.300452
-18.175567
4d-10.856593-10.857251
-10.848400
-10.996190
-10.423310
-10.678393
4f-2.738339-2.740748
-2.728355
-2.368077
-2.253353
-2.310376
5s-2.909174-2.933393
-2.876582
-3.585922-3.594854
5p-1.883349-1.909594
-1.848655
-2.375491
-1.875568
-2.012925
5d-0.335189-0.361901
-0.301200
-0.299648
-0.254380
-0.271664
6s-0.195511-0.205828
-0.183545
-0.240952-0.240755
77 Ir+ [Xe] 4f14 5d7 6s1
EnergyLDALSDRLDAScRLDA
Etot =-16801.363514-16801.430584-17811.975214-17782.096582
Ekin =16795.50319216795.58225920225.26891619701.534850
Ecoul =6718.7920566719.2611106927.3310046903.169574
Eenuc =-39996.578048-39997.116139-44662.182862-44085.508987
Exc =-319.080714-319.157814-302.392272-301.292019
1s-2544.048487-2544.042043
-2544.041241
-2774.249131-2778.942936
2s-422.445135-422.442274
-422.434640
-485.790984-486.930004
2p-405.812618-405.809026
-405.802816
-465.703592
-406.672243
-423.743519
3s-98.209130-98.204603
-98.200482
-113.900672-114.176775
3p-90.394472-90.389924
-90.385829
-104.843085
-91.904661
-95.661153
3d-75.770936-75.767111
-75.761548
-76.708209
-73.896123
-75.202906
4s-20.580461-20.577881
-20.570262
-24.508919-24.569571
4p-17.252738-17.250391
-17.242309
-20.677768
-17.607251
-18.482732
4d-11.142708-11.141084
-11.131556
-11.302914
-10.730028
-10.985479
4f-3.024451-3.024638
-3.011444
-2.674812
-2.560091
-2.617481
5s-3.195828-3.218332
-3.159393
-3.893127-3.902439
5p-2.170196-2.195023
-2.131068
-2.683109
-2.183552
-2.321202
5d-0.617731-0.646052
-0.574232
-0.602168
-0.555408
-0.573689
6s-0.437155-0.457865
-0.403312
-0.509300-0.509343

 

Created October 15, 2015, Updated April 21, 2017