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Atomic Reference Data for Electronic Structure Calculations, Technetium
Technetium (Key to notation)
43 Tc [Kr] 4d5 5s2
| Energy | 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 -745.722687 | -762.361160 | -762.762646 |
| 2s | -104.567508 | -104.559873 -104.536212 | -108.889374 | -108.967653 |
| 2p | -96.610210 | -96.599794 -96.581672 | -100.569207 -96.259687 | -97.698491 |
| 3s | -18.135303 | -18.125551 -18.108993 | -18.953545 | -18.965892 |
| 3p | -15.041738 | -15.032675 -15.014633 | -15.733946 -15.012213 | -15.250187 |
| 3d | -9.339860 | -9.333566 -9.309538 | -9.270275 -9.130882 | -9.193732 |
| 4s | -2.550712 | -2.588303 -2.475621 | -2.688542 | -2.689941 |
| 4p | -1.643230 | -1.683092 -1.566272 | -1.740912 -1.631370 | -1.666630 |
| 4d | -0.270262 | -0.310116 -0.200026 | -0.257659 -0.247073 | -0.251274 |
| 5s | -0.183636 | -0.200501 -0.159363 | -0.192748 | -0.192768 |
43 Tc+ [Kr] 4d5 5s1
| Energy | 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 -745.995939 | -762.643375 | -763.044733 |
| 2s | -104.841831 | -104.832214 -104.807542 | -109.168215 | -109.246508 |
| 2p | -96.884731 | -96.872204 -96.853190 | -100.848299 -96.538709 | -97.977542 |
| 3s | -18.410248 | -18.398332 -18.380567 | -19.233013 | -19.245406 |
| 3p | -15.316668 | -15.305465 -15.286175 | -16.013392 -15.291666 | -15.529684 |
| 3d | -9.614581 | -9.606267 -9.580895 | -9.549483 -9.410096 | -9.472991 |
| 4s | -2.826509 | -2.862533 -2.745184 | -2.968955 | -2.970408 |
| 4p | -1.919165 | -1.957484 -1.835012 | -2.021555 -1.912074 | -1.947371 |
| 4d | -0.541240 | -0.581551 -0.455568 | -0.533057 -0.522121 | -0.526521 |
| 5s | -0.414364 | -0.439241 -0.356858 | -0.429799 | -0.429861 |
Created October 15, 2015, Updated September 3, 2024