| Atomic Reference Data for Electronic Structure Calculations |
|
| Technetium; Tc [Kr] 4d5 5s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-4202.188857 |
-4202.325611 |
-4276.816006 |
-4276.146300 |
| Ekin |
4199.331793 |
4199.490170 |
4431.276336 |
4404.321224 |
| Ecoul |
1724.900741 |
1725.578215 |
1745.476452 |
1743.727394 |
| Eenuc |
-10004.790618 |
-10005.598726 |
-10334.761955 |
-10305.569977 |
| Exc |
-121.630774 |
-121.795270 |
-118.806839 |
-118.624940 |
|
| 1s |
-745.742024 |
-745.723044 |
-762.361160 |
-762.762646 |
|
|
|
-745.722687 |
|
|
|
| 2s |
-104.567508 |
-104.559873 |
-108.889374 |
-108.967653 |
|
|
|
-104.536212 |
|
|
|
| 2p |
-96.610210 |
-96.599794 |
-100.569207 |
-97.698491 |
|
|
|
-96.581672 |
-96.259687 |
|
|
| 3s |
-18.135303 |
-18.125551 |
-18.953545 |
-18.965892 |
|
|
|
-18.108993 |
|
|
|
| 3p |
-15.041738 |
-15.032675 |
-15.733946 |
-15.250187 |
|
|
|
-15.014633 |
-15.012213 |
|
|
| 3d |
-9.339860 |
-9.333566 |
-9.270275 |
-9.193732 |
|
|
|
-9.309538 |
-9.130882 |
|
|
| 4s |
-2.550712 |
-2.588303 |
-2.688542 |
-2.689941 |
|
|
|
-2.475621 |
|
|
|
| 4p |
-1.643230 |
-1.683092 |
-1.740912 |
-1.666630 |
|
|
|
-1.566272 |
-1.631370 |
|
|
| 4d |
-0.270262 |
-0.310116 |
-0.257659 |
-0.251274 |
|
|
|
-0.200026 |
-0.247073 |
|
|
| 5s |
-0.183636 |
-0.200501 |
-0.192748 |
-0.192768 |
|
|
|
-0.159363 |
|
|
|
| Technetium; Tc+ [Kr] 4d5 5s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-4201.892172 |
-4202.066863 |
-4276.507070 |
-4275.837375 |
| Ekin |
4199.053108 |
4199.259233 |
4430.959137 |
4404.016895 |
| Ecoul |
1713.242277 |
1714.049484 |
1733.621049 |
1731.870590 |
| Eenuc |
-9992.743169 |
-9993.727675 |
-10322.471285 |
-10293.290716 |
| Exc |
-121.444387 |
-121.647905 |
-118.615970 |
-118.434144 |
|
| 1s |
-746.019034 |
-745.997098 |
-762.643375 |
-763.044733 |
|
|
|
-745.995939 |
|
|
|
| 2s |
-104.841831 |
-104.832214 |
-109.168215 |
-109.246508 |
|
|
|
-104.807542 |
|
|
|
| 2p |
-96.884731 |
-96.872204 |
-100.848299 |
-97.977542 |
|
|
|
-96.853190 |
-96.538709 |
|
|
| 3s |
-18.410248 |
-18.398332 |
-19.233013 |
-19.245406 |
|
|
|
-18.380567 |
|
|
|
| 3p |
-15.316668 |
-15.305465 |
-16.013392 |
-15.529684 |
|
|
|
-15.286175 |
-15.291666 |
|
|
| 3d |
-9.614581 |
-9.606267 |
-9.549483 |
-9.472991 |
|
|
|
-9.580895 |
-9.410096 |
|
|
| 4s |
-2.826509 |
-2.862533 |
-2.968955 |
-2.970408 |
|
|
|
-2.745184 |
|
|
|
| 4p |
-1.919165 |
-1.957484 |
-2.021555 |
-1.947371 |
|
|
|
-1.835012 |
-1.912074 |
|
|
| 4d |
-0.541240 |
-0.581551 |
-0.533057 |
-0.526521 |
|
|
|
-0.455568 |
-0.522121 |
|
|
| 5s |
-0.414364 |
-0.439241 |
-0.429799 |
-0.429861 |
|
|
|
-0.356858 |
|
|
|
