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Atomic Reference Data for Electronic Structure Calculations, Iridium
Iridium (Key to notation)
77 Ir [Xe] 4f14 5d7 6s2
| Energy | 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 -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
| Energy | 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 -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 September 4, 2024