| Atomic Reference Data for Electronic Structure Calculations |
|
| Iridium; Ir [Xe] 4f14 5d7 6s2 |
|
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 |
|
|
|
| Iridium; Ir+ [Xe] 4f14 5d7 6s1 |
|
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 |
|
|
|