|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Chromium; Cr [Ar] 3d5 4s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1042.030238 | -1042.218348 | -1047.738289 | -1047.723197 |
| Ekin | 1040.642716 | 1040.859934 | 1057.972206 | 1056.270005 |
| Ecoul | 441.867987 | 442.886110 | 443.665838 | 443.512785 |
| Eenuc | -2478.305541 | -2479.487016 | -2503.620900 | -2501.774322 |
| Exc | -46.235400 | -46.477376 | -45.755433 | -45.731664 |
| 1s | -213.881191 | -213.832160 | -215.028330 | -215.070201 |
| -213.831065 | ||||
| 2s | -24.113457 | -24.093755 | -24.405800 | -24.411958 |
| -24.028398 | ||||
| 2p | -20.526273 | -20.499415 | -20.776016 | -20.570871 |
| -20.449201 | -20.460135 | |||
| 3s | -2.649085 | -2.678532 | -2.697331 | -2.697883 |
| -2.522901 | ||||
| 3p | -1.654230 | -1.683565 | -1.689735 | -1.664941 |
| -1.530054 | -1.652130 | |||
| 3d | -0.118123 | -0.146363 | -0.117045 | -0.115300 |
| -0.011316 | -0.114177 | |||
| 4s | -0.150445 | -0.166559 | -0.153614 | -0.153632 |
| -0.094148 | ||||
| Chromium; Cr+ [Ar] 3d5 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -1041.772799 | -1041.944126 | -1047.476660 | -1047.461573 |
| Ekin | 1040.399836 | 1040.593783 | 1057.716659 | 1056.018697 |
| Ecoul | 435.820759 | 436.659731 | 437.597234 | 437.444433 |
| Eenuc | -2471.887306 | -2472.870432 | -2497.165183 | -2495.323031 |
| Exc | -46.106087 | -46.327208 | -45.625369 | -45.601672 |
| 1s | -214.141591 | -214.099607 | -215.290079 | -215.331849 |
| -214.099777 | ||||
| 2s | -24.364446 | -24.352162 | -24.657619 | -24.663763 |
| -24.285555 | ||||
| 2p | -20.778141 | -20.758530 | -21.028764 | -20.823552 |
| -20.707584 | -20.712813 | |||
| 3s | -2.908336 | -2.947057 | -2.957299 | -2.957859 |
| -2.788182 | ||||
| 3p | -1.914601 | -1.953053 | -1.950848 | -1.926185 |
| -1.796930 | -1.913427 | |||
| 3d | -0.375577 | -0.411210 | -0.375449 | -0.373654 |
| -0.274618 | -0.372476 | |||