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Atomic Reference Data for Electronic Structure Calculations, Phosphorus
Phosphorus (Key to notation)
15 P [Ne] 3s2 3p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -339.946219 | -340.005794 | -340.631017 | -340.630409 |
| Ekin = | 339.173459 | 339.246155 | 341.238665 | 341.060680 |
| Ecoul = | 153.065007 | 153.286547 | 153.353051 | 153.332668 |
| Eenuc = | -810.400100 | -810.676999 | -813.547950 | -813.352953 |
| Exc = | -21.784585 | -21.861498 | -21.674782 | -21.670803 |
| 1s | -76.061897 | -76.049445 -76.036841 | -76.168836 | -76.175367 |
| 2s | -6.329346 | -6.319803 -6.305228 | -6.355619 | -6.356265 |
| 2p | -4.576617 | -4.568637 -4.550456 | -4.596234 -4.562655 | -4.574534 |
| 3s | -0.512364 | -0.540297 -0.450172 | -0.514673 | -0.514697 |
| 3p | -0.206080 | -0.231378 -0.151493 | -0.207076 -0.205049 | -0.205734 |
15 P+ [Ne] 3s2 3p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -339.585047 | -339.618451 | -340.270245 | -340.269641 |
| Ekin = | 338.835505 | 338.876225 | 340.901903 | 340.723532 |
| Ecoul = | 147.574740 | 147.665462 | 147.863272 | 147.842694 |
| Eenuc = | -804.489493 | -804.613529 | -807.639291 | -807.443732 |
| Exc = | -21.505799 | -21.546608 | -21.396130 | -21.392135 |
| 1s | -76.460671 | -76.457443 -76.447265 | -76.567487 | -76.574038 |
| 2s | -6.719843 | -6.718504 -6.706710 | -6.746077 | -6.746736 |
| 2p | -4.967971 | -4.967950 -4.953243 | -4.987561 -4.953937 | -4.965844 |
| 3s | -0.854072 | -0.881805 -0.808897 | -0.856573 | -0.856612 |
| 3p | -0.526030 | -0.551789 -0.484216 | -0.527262 -0.524774 | -0.525629 |
Created October 15, 2015, Updated September 4, 2024