|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Zinc; Zn [Ar] 3d10 4s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1776.573850 | -1776.573850 | -1791.814585 | -1791.749887 |
| Ekin | 1774.693645 | 1774.693645 | 1821.243270 | 1816.442682 |
| Ecoul | 774.056522 | 774.056522 | 778.401582 | 778.037755 |
| Eenuc | -4257.166094 | -4257.166094 | -4324.261826 | -4319.083631 |
| Exc | -68.157922 | -68.157922 | -67.197611 | -67.146693 |
| 1s | -344.969756 | -344.969756 | -348.238248 | -348.334782 |
| -344.969756 | ||||
| 2s | -41.531323 | -41.531323 | -42.377969 | -42.393385 |
| -41.531323 | ||||
| 2p | -36.648765 | -36.648765 | -37.399138 | -36.828060 |
| -36.648765 | -36.527739 | |||
| 3s | -4.573041 | -4.573041 | -4.713596 | -4.714959 |
| -4.573041 | ||||
| 3p | -3.022363 | -3.022363 | -3.130973 | -3.055978 |
| -3.022363 | -3.018311 | |||
| 3d | -0.398944 | -0.398944 | -0.392096 | -0.384209 |
| -0.398944 | -0.378946 | |||
| 4s | -0.222725 | -0.222725 | -0.228129 | -0.228145 |
| -0.222725 | ||||
| Zinc; Zn+ [Ar] 3d10 4s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1776.207876 | -1776.217890 | -1791.440900 | -1791.376213 |
| Ekin | 1774.348340 | 1774.361242 | 1820.874392 | 1816.081656 |
| Ecoul | 763.680544 | 763.742286 | 767.921182 | 767.556971 |
| Eenuc | -4246.298734 | -4246.370208 | -4313.261417 | -4308.090621 |
| Exc | -67.938026 | -67.951210 | -66.975058 | -66.924219 |
| 1s | -345.325662 | -345.324225 | -348.598196 | -348.694606 |
| -345.322296 | ||||
| 2s | -41.880292 | -41.877846 | -42.730214 | -42.745633 |
| -41.877849 | ||||
| 2p | -36.998361 | -36.996087 | -37.752077 | -37.180940 |
| -36.995746 | -36.880595 | |||
| 3s | -4.927803 | -4.926226 | -5.071726 | -5.073125 |
| -4.925164 | ||||
| 3p | -3.377383 | -3.376153 | -3.489392 | -3.414547 |
| -3.374419 | -3.376900 | |||
| 3d | -0.751534 | -0.752900 | -0.748226 | -0.740320 |
| -0.745840 | -0.734979 | |||
| 4s | -0.516174 | -0.532602 | -0.526244 | -0.526288 |
| -0.492331 | ||||