Key to notation
77 Ir [Xe] 4f^14 5d^7 6s^2
LDA LSD RLDA ScRLDA
Etot = -16801.677471 -16801.722861 -17812.347935 -17782.469078
Ekin = 16795.798049 16795.850293 20225.779392 19701.968192
Ecoul = 6740.648988 6740.917855 6950.774432 6926.638444
Eenuc = -40018.842379 -40019.155929 -44686.284140 -44109.558374
Exc = -319.282128 -319.335079 -302.617619 -301.517340
1s -2543.761342 -2543.757371 -2773.939780 -2778.633804
-2543.757098
2s -422.159424 -422.158998 -485.484666 -486.623456
-422.151653
2p -405.526834 -405.525685 -465.397055 -423.436920
-405.519767 -406.365923
3s -97.923081 -97.921005 -113.594039 -113.869808
-97.917213
3p -90.108427 -90.106331 -104.536469 -95.354191
-90.102565 -91.598032
3d -75.485027 -75.483651 -76.401812 -74.896156
-75.478392 -73.589708
4s -20.294290 -20.294035 -24.202102 -24.262392
-20.287014
4p -16.966578 -16.966543 -20.370964 -18.175567
-16.959085 -17.300452
4d -10.856593 -10.857251 -10.996190 -10.678393
-10.848400 -10.423310
4f -2.738339 -2.740748 -2.368077 -2.310376
-2.728355 -2.253353
5s -2.909174 -2.933393 -3.585922 -3.594854
-2.876582
5p -1.883349 -1.909594 -2.375491 -2.012925
-1.848655 -1.875568
5d -0.335189 -0.361901 -0.299648 -0.271664
-0.301200 -0.254380
6s -0.195511 -0.205828 -0.240952 -0.240755
-0.183545
77 Ir+ [Xe] 4f^14 5d^7 6s^1
LDA LSD RLDA ScRLDA
Etot = -16801.363514 -16801.430584 -17811.975214 -17782.096582
Ekin = 16795.503192 16795.582259 20225.268916 19701.534850
Ecoul = 6718.792056 6719.261110 6927.331004 6903.169574
Eenuc = -39996.578048 -39997.116139 -44662.182862 -44085.508987
Exc = -319.080714 -319.157814 -302.392272 -301.292019
1s -2544.048487 -2544.042043 -2774.249131 -2778.942936
-2544.041241
2s -422.445135 -422.442274 -485.790984 -486.930004
-422.434640
2p -405.812618 -405.809026 -465.703592 -423.743519
-405.802816 -406.672243
3s -98.209130 -98.204603 -113.900672 -114.176775
-98.200482
3p -90.394472 -90.389924 -104.843085 -95.661153
-90.385829 -91.904661
3d -75.770936 -75.767111 -76.708209 -75.202906
-75.761548 -73.896123
4s -20.580461 -20.577881 -24.508919 -24.569571
-20.570262
4p -17.252738 -17.250391 -20.677768 -18.482732
-17.242309 -17.607251
4d -11.142708 -11.141084 -11.302914 -10.985479
-11.131556 -10.730028
4f -3.024451 -3.024638 -2.674812 -2.617481
-3.011444 -2.560091
5s -3.195828 -3.218332 -3.893127 -3.902439
-3.159393
5p -2.170196 -2.195023 -2.683109 -2.321202
-2.131068 -2.183552
5d -0.617731 -0.646052 -0.602168 -0.573689
-0.574232 -0.555408
6s -0.437155 -0.457865 -0.509300 -0.509343
-0.403312
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