| Atomic Reference Data for Electronic Structure Calculations |
|
| Tellurium; Te [Kr] 4d10 5s2 5p4 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-6608.631413 |
-6608.650476 |
-6781.608647 |
-6779.321924 |
| Ekin |
6605.034216 |
6605.057603 |
7151.508845 |
7083.078236 |
| Ecoul |
2653.969369 |
2654.124594 |
2699.126623 |
2695.034410 |
| Eenuc |
-15702.061477 |
-15702.235542 |
-16471.660084 |
-16397.198253 |
| Exc |
-165.573522 |
-165.597130 |
-160.584032 |
-160.236317 |
|
| 1s |
-1115.831819 |
-1115.829490 |
-1154.719568 |
-1155.589771 |
|
|
|
-1115.827463 |
|
|
|
| 2s |
-167.021776 |
-167.019020 |
-177.265633 |
-177.451470 |
|
|
|
-167.017967 |
|
|
|
| 2p |
-156.808583 |
-156.806104 |
-166.313852 |
-159.564664 |
|
|
|
-156.804479 |
-156.322525 |
|
|
| 3s |
-33.137485 |
-33.135221 |
-35.276638 |
-35.312307 |
|
|
|
-33.133343 |
|
|
|
| 3p |
-28.860685 |
-28.858495 |
-30.734496 |
-29.472693 |
|
|
|
-28.856460 |
-28.871440 |
|
|
| 3d |
-20.887801 |
-20.885524 |
-20.791601 |
-20.581119 |
|
|
|
-20.883644 |
-20.400030 |
|
|
| 4s |
-5.572846 |
-5.571931 |
-6.002848 |
-6.008535 |
|
|
|
-5.567736 |
|
|
|
| 4p |
-4.100084 |
-4.099435 |
-4.435181 |
-4.190569 |
|
|
|
-4.094726 |
-4.077371 |
|
|
| 4d |
-1.608381 |
-1.609236 |
-1.565553 |
-1.534776 |
|
|
|
-1.601507 |
-1.511413 |
|
|
| 5s |
-0.520997 |
-0.537261 |
-0.562265 |
-0.562882 |
|
|
|
-0.497620 |
|
|
|
| 5p |
-0.226594 |
-0.242490 |
-0.245317 |
-0.224596 |
|
|
|
-0.204128 |
-0.215315 |
|
|
| Tellurium; Te+ [Kr] 4d10 5s2 5p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-6608.265960 |
-6608.317272 |
-6781.243695 |
-6778.957775 |
| Ekin |
6604.691713 |
6604.755012 |
7151.166797 |
7082.738639 |
| Ecoul |
2636.992664 |
2637.322775 |
2682.035257 |
2677.947812 |
| Eenuc |
-15684.648108 |
-15685.031482 |
-16454.133326 |
-16379.679413 |
| Exc |
-165.302229 |
-165.363577 |
-160.312423 |
-159.964813 |
|
| 1s |
-1116.167353 |
-1116.161767 |
-1155.057327 |
-1155.927374 |
|
|
|
-1116.158271 |
|
|
|
| 2s |
-167.355624 |
-167.349334 |
-177.601632 |
-177.787351 |
|
|
|
-167.347523 |
|
|
|
| 2p |
-157.142676 |
-157.136857 |
-166.650156 |
-159.900787 |
|
|
|
-157.134056 |
-156.658746 |
|
|
| 3s |
-33.470642 |
-33.465290 |
-35.611960 |
-35.647526 |
|
|
|
-33.462054 |
|
|
|
| 3p |
-29.193887 |
-29.188661 |
-31.069869 |
-29.807937 |
|
|
|
-29.185154 |
-29.206776 |
|
|
| 3d |
-21.221013 |
-21.215622 |
-21.126932 |
-20.916341 |
|
|
|
-21.212385 |
-20.735350 |
|
|
| 4s |
-5.904478 |
-5.901684 |
-6.336773 |
-6.342364 |
|
|
|
-5.894442 |
|
|
|
| 4p |
-4.431536 |
-4.429218 |
-4.768964 |
-4.524181 |
|
|
|
-4.421064 |
-4.411040 |
|
|
| 4d |
-1.938790 |
-1.939067 |
-1.898153 |
-1.867229 |
|
|
|
-1.925631 |
-1.843905 |
|
|
| 5s |
-0.823975 |
-0.849795 |
-0.869822 |
-0.870477 |
|
|
|
-0.780271 |
|
|
|
| 5p |
-0.510617 |
-0.536426 |
-0.534470 |
-0.510397 |
|
|
|
-0.467146 |
-0.499430 |
|
|
