| Atomic Reference Data for Electronic Structure Calculations |
|
| Cadmium; Cd [Kr] 4d10 5s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-5462.390982 |
-5462.390982 |
-5583.648689 |
-5582.286913 |
| Ekin |
5459.099922 |
5459.099922 |
5839.236393 |
5793.217213 |
| Ecoul |
2233.419308 |
2233.419308 |
2265.151850 |
2262.334423 |
| Eenuc |
-13008.902423 |
-13008.902423 |
-13545.979295 |
-13496.044867 |
| Exc |
-146.007788 |
-146.007788 |
-142.057637 |
-141.793682 |
|
| 1s |
-941.476646 |
-941.476646 |
-968.685259 |
-969.310165 |
|
|
|
-941.476646 |
|
|
|
| 2s |
-136.832490 |
-136.832490 |
-143.971950 |
-144.099975 |
|
|
|
-136.832490 |
|
|
|
| 2p |
-127.635120 |
-127.635120 |
-134.228401 |
-129.523048 |
|
|
|
-127.635120 |
-127.218969 |
|
|
| 3s |
-25.379908 |
-25.379908 |
-26.826880 |
-26.849077 |
|
|
|
-25.379908 |
|
|
|
| 3p |
-21.637522 |
-21.637522 |
-22.890728 |
-22.045804 |
|
|
|
-21.637522 |
-21.637989 |
|
|
| 3d |
-14.685252 |
-14.685252 |
-14.613763 |
-14.474437 |
|
|
|
-14.685252 |
-14.357938 |
|
|
| 4s |
-3.596069 |
-3.596069 |
-3.874574 |
-3.877079 |
|
|
|
-3.596069 |
|
|
|
| 4p |
-2.395260 |
-2.395260 |
-2.605274 |
-2.457772 |
|
|
|
-2.395260 |
-2.389721 |
|
|
| 4d |
-0.470530 |
-0.470530 |
-0.454121 |
-0.438592 |
|
|
|
-0.470530 |
-0.428348 |
|
|
| 5s |
-0.204228 |
-0.204228 |
-0.218221 |
-0.218222 |
|
|
|
-0.204228 |
|
|
|
| Cadmium; Cd+ [Kr] 4d10 5s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-5462.057784 |
-5462.065582 |
-5583.295907 |
-5581.934171 |
| Ekin |
5458.786757 |
5458.796900 |
5838.860540 |
5792.862560 |
| Ecoul |
2218.407164 |
2218.471171 |
2249.707430 |
2246.887349 |
| Eenuc |
-12993.458446 |
-12993.530300 |
-13530.030073 |
-13480.114138 |
| Exc |
-145.793259 |
-145.803354 |
-141.833804 |
-141.569943 |
|
| 1s |
-941.794919 |
-941.793920 |
-969.013341 |
-969.638063 |
|
|
|
-941.792879 |
|
|
|
| 2s |
-137.147869 |
-137.146447 |
-144.296135 |
-144.424186 |
|
|
|
-137.146208 |
|
|
|
| 2p |
-127.950692 |
-127.949319 |
-134.552859 |
-129.847454 |
|
|
|
-127.948981 |
-127.543329 |
|
|
| 3s |
-25.696202 |
-25.695102 |
-27.152029 |
-27.174297 |
|
|
|
-25.694355 |
|
|
|
| 3p |
-21.953796 |
-21.952686 |
-23.215845 |
-22.371008 |
|
|
|
-21.951957 |
-21.963130 |
|
|
| 3d |
-15.001258 |
-15.000056 |
-14.938572 |
-14.799329 |
|
|
|
-14.999488 |
-14.682762 |
|
|
| 4s |
-3.914158 |
-3.913549 |
-4.201748 |
-4.204337 |
|
|
|
-3.912206 |
|
|
|
| 4p |
-2.713576 |
-2.713321 |
-2.932777 |
-2.785474 |
|
|
|
-2.711307 |
-2.717389 |
|
|
| 4d |
-0.786279 |
-0.788652 |
-0.779052 |
-0.763423 |
|
|
|
-0.781299 |
-0.752966 |
|
|
| 5s |
-0.467975 |
-0.481110 |
-0.493205 |
-0.493257 |
|
|
|
-0.449823 |
|
|
|
