| Atomic Reference Data for Electronic Structure Calculations |
|
| Antimony; Sb [Kr] 4d10 5s2 5p3 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-6310.376268 |
-6310.419326 |
-6469.046105 |
-6467.030198 |
| Ekin |
6306.857860 |
6306.911765 |
6807.128871 |
6745.014139 |
| Ecoul |
2544.726589 |
2545.165680 |
2586.194473 |
2582.457965 |
| Eenuc |
-15001.364743 |
-15001.845687 |
-15706.488195 |
-15638.946346 |
| Exc |
-160.595974 |
-160.651084 |
-155.881254 |
-155.555956 |
|
| 1s |
-1070.823495 |
-1070.815304 |
-1106.483205 |
-1107.285797 |
|
|
|
-1070.812860 |
|
|
|
| 2s |
-159.171745 |
-159.163044 |
-168.555568 |
-168.725279 |
|
|
|
-159.161890 |
|
|
|
| 2p |
-149.214271 |
-149.205911 |
-157.911924 |
-151.729267 |
|
|
|
-149.204032 |
-148.744620 |
|
|
| 3s |
-31.098242 |
-31.090245 |
-33.043537 |
-33.075360 |
|
|
|
-31.088024 |
|
|
|
| 3p |
-26.956184 |
-26.948273 |
-28.655649 |
-27.510672 |
|
|
|
-26.945864 |
-26.963213 |
|
|
| 3d |
-19.239895 |
-19.231861 |
-19.149581 |
-18.958985 |
|
|
|
-19.229660 |
-18.796069 |
|
|
| 4s |
-5.049640 |
-5.043457 |
-5.435757 |
-5.440505 |
|
|
|
-5.038484 |
|
|
|
| 4p |
-3.646579 |
-3.640782 |
-3.945024 |
-3.728492 |
|
|
|
-3.635089 |
-3.628270 |
|
|
| 4d |
-1.297338 |
-1.293993 |
-1.261711 |
-1.235331 |
|
|
|
-1.283407 |
-1.215797 |
|
|
| 5s |
-0.445605 |
-0.465139 |
-0.479158 |
-0.479614 |
|
|
|
-0.406132 |
|
|
|
| 5p |
-0.185623 |
-0.205259 |
-0.199446 |
-0.183494 |
|
|
|
-0.147478 |
-0.176336 |
|
|
| Antimony; Sb+ [Kr] 4d10 5s2 5p2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-6310.061853 |
-6310.085269 |
-6468.732585 |
-6466.717310 |
| Ekin |
6306.564666 |
6306.593985 |
6806.837648 |
6744.724295 |
| Ecoul |
2528.997424 |
2529.168965 |
2570.360444 |
2566.629662 |
| Eenuc |
-14985.270697 |
-14985.466463 |
-15690.292341 |
-15622.758079 |
| Exc |
-160.353245 |
-160.381755 |
-155.638337 |
-155.313188 |
|
| 1s |
-1071.139758 |
-1071.136925 |
-1106.801514 |
-1107.603947 |
|
|
|
-1071.134968 |
|
|
|
| 2s |
-159.486412 |
-159.483122 |
-168.872212 |
-169.041791 |
|
|
|
-159.482193 |
|
|
|
| 2p |
-149.529165 |
-149.526155 |
-158.228854 |
-152.046010 |
|
|
|
-149.524647 |
-149.061475 |
|
|
| 3s |
-31.412395 |
-31.409632 |
-33.359683 |
-33.391386 |
|
|
|
-31.407851 |
|
|
|
| 3p |
-27.270374 |
-27.267682 |
-28.971836 |
-27.826720 |
|
|
|
-27.265750 |
-27.279373 |
|
|
| 3d |
-19.554069 |
-19.551281 |
-19.465710 |
-19.274990 |
|
|
|
-19.549515 |
-19.112191 |
|
|
| 4s |
-5.362715 |
-5.361324 |
-5.750940 |
-5.755573 |
|
|
|
-5.357329 |
|
|
|
| 4p |
-3.959516 |
-3.958432 |
-4.260109 |
-4.043412 |
|
|
|
-3.953852 |
-3.943280 |
|
|
| 4d |
-1.609223 |
-1.610069 |
-1.575654 |
-1.549107 |
|
|
|
-1.601594 |
-1.529635 |
|
|
| 5s |
-0.730142 |
-0.748679 |
-0.768118 |
-0.768573 |
|
|
|
-0.702032 |
|
|
|
| 5p |
-0.449844 |
-0.468613 |
-0.468508 |
-0.449293 |
|
|
|
-0.421322 |
-0.440556 |
|
|