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Atomic Reference Data for Electronic Structure Calculations, Zinc
Zinc (Key to notation)
30 Zn [Ar] 3d10 4s2
| Energy | 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 -344.969756 | -348.238248 | -348.334782 |
| 2s | -41.531323 | -41.531323 -41.531323 | -42.377969 | -42.393385 |
| 2p | -36.648765 | -36.648765 -36.648765 | -37.399138 -36.527739 | -36.828060 |
| 3s | -4.573041 | -4.573041 -4.573041 | -4.713596 | -4.714959 |
| 3p | -3.022363 | -3.022363 -3.022363 | -3.130973 -3.018311 | -3.055978 |
| 3d | -0.398944 | -0.398944 -0.398944 | -0.392096 -0.378946 | -0.384209 |
| 4s | -0.222725 | -0.222725 -0.222725 | -0.228129 | -0.228145 |
30 Zn+ [Ar] 3d10 4s1
| Energy | 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 -345.322296 | -348.598196 | -348.694606 |
| 2s | -41.880292 | -41.877846 -41.877849 | -42.730214 | -42.745633 |
| 2p | -36.998361 | -36.996087 -36.995746 | -37.752077 -36.880595 | -37.180940 |
| 3s | -4.927803 | -4.926226 -4.925164 | -5.071726 | -5.073125 |
| 3p | -3.377383 | -3.376153 -3.374419 | -3.489392 -3.376900 | -3.414547 |
| 3d | -0.751534 | -0.752900 -0.745840 | -0.748226 -0.734979 | -0.740320 |
| 4s | -0.516174 | -0.532602 -0.492331 | -0.526244 | -0.526288 |
Created October 15, 2015, Updated September 3, 2024