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Atomic Reference Data |
Copper |
Key to notation ASCII text |
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| 29 Cu [Ar] 3d10 4s1 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -1637.785861 | -1637.793358 | -1650.910397 | -1650.858424 |
| Ekin = | 1635.982800 | 1635.992614 | 1676.025731 | 1671.934488 |
| Ecoul = | 713.928477 | 713.999508 | 717.548365 | 717.231695 |
| Eenuc = | -3923.329381 | -3923.406957 | -3980.987851 | -3976.573203 |
| Exc = | -64.367756 | -64.378522 | -63.496642 | -63.451404 |
| 1s | -320.788520 | -320.786477 -320.785250 |
-323.589541 | -323.674291 |
| 2s | -38.141310 | -38.138141 -38.139169 |
-38.870310 | -38.883635 |
| 2p | -33.481247 | -33.478310 -33.478871 |
-34.125121 -33.376885 |
-33.635392 |
| 3s | -4.057453 | -4.054493 -4.055457 |
-4.182775 | -4.183908 |
| 3p | -2.609244 | -2.606569 -2.606982 |
-2.706483 -2.611527 |
-2.643317 |
| 3d | -0.202272 | -0.202474 -0.197109 |
-0.202240 -0.192273 |
-0.196202 |
| 4s | -0.172056 | -0.184013 -0.153905 |
-0.178039 | -0.178040 |
| 29 Cu+ [Ar] 3d10 | ||||
| Energy | LDA | LSD | RLDA | ScRLDA |
| Etot = | -1637.485140 | -1637.485140 | -1650.601348 | -1650.549395 |
| Ekin = | 1635.699597 | 1635.699597 | 1675.717144 | 1671.634363 |
| Ecoul = | 704.959430 | 704.959430 | 708.499960 | 708.182917 |
| Eenuc = | -3913.938366 | -3913.938366 | -3971.486259 | -3967.079630 |
| Exc = | -64.205801 | -64.205801 | -63.332192 | -63.287045 |
| 1s | -321.104866 | -321.104866 -321.104866 |
-323.909291 | -323.993901 |
| 2s | -38.448413 | -38.448413 -38.448413 |
-39.179972 | -39.193297 |
| 2p | -33.789211 | -33.789211 -33.789211 |
-34.435727 -33.687388 |
-33.945922 |
| 3s | -4.373979 | -4.373979 -4.373979 |
-4.501781 | -4.502953 |
| 3p | -2.926616 | -2.926616 -2.926616 |
-3.026350 -2.931709 |
-2.963435 |
| 3d | -0.518299 | -0.518299 -0.518299 |
-0.521145 -0.511066 |
-0.515082 |
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