|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Palladium; Pd [Kr] 4d10 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -4935.368406 | -4935.368406 | -5035.797726 | -5034.762697 |
| Ekin | 4932.234516 | 4932.234516 | 5245.950928 | 5208.615789 |
| Ecoul | 2031.645838 | 2031.645838 | 2057.310522 | 2054.981238 |
| Eenuc | -11762.875805 | -11762.875805 | -12206.188696 | -12165.717343 |
| Exc | -136.372955 | -136.372955 | -132.870481 | -132.642382 |
| 1s | -860.134909 | -860.134909 | -882.650191 | -883.175511 |
| -860.134909 | ||||
| 2s | -123.105078 | -123.105078 | -129.011482 | -129.116947 |
| -123.105078 | ||||
| 2p | -114.408286 | -114.408286 | -119.848810 | -115.962602 |
| -114.408286 | -114.041863 | |||
| 3s | -22.060898 | -22.060898 | -23.249302 | -23.266796 |
| -22.060898 | ||||
| 3p | -18.580798 | -18.580798 | -19.605164 | -18.923424 |
| -18.580798 | -18.592062 | |||
| 3d | -12.132197 | -12.132197 | -12.085637 | -11.974563 |
| -12.132197 | -11.882662 | |||
| 4s | -2.889173 | -2.889173 | -3.126694 | -3.128465 |
| -2.889173 | ||||
| 4p | -1.815215 | -1.815215 | -1.995682 | -1.883435 |
| -1.815215 | -1.831435 | |||
| 4d | -0.160771 | -0.160771 | -0.168447 | -0.158507 |
| -0.160771 | -0.152335 | |||
| Palladium; Pd+ [Kr] 4d9 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -4935.018267 | -4935.023835 | -5035.452296 | -5034.417428 |
| Ekin | 4931.911539 | 4931.917838 | 5245.640802 | 5208.302213 |
| Ecoul | 2012.514675 | 2012.538053 | 2038.447071 | 2036.108621 |
| Eenuc | -11743.433281 | -11743.461987 | -12187.023514 | -12146.539938 |
| Exc | -136.011201 | -136.017740 | -132.516655 | -132.288323 |
| 1s | -860.558354 | -860.557793 | -883.067493 | -883.593044 |
| -860.557661 | ||||
| 2s | -123.530879 | -123.533372 | -129.431023 | -129.536680 |
| -123.527123 | ||||
| 2p | -114.833819 | -114.835600 | -120.268065 | -116.382099 |
| -114.830772 | -114.461188 | |||
| 3s | -22.486920 | -22.488485 | -23.669198 | -23.686881 |
| -22.484192 | ||||
| 3p | -19.006804 | -19.008535 | -20.025041 | -19.343504 |
| -19.003904 | -19.011959 | |||
| 3d | -12.558310 | -12.560765 | -12.505623 | -12.394740 |
| -12.554671 | -12.302652 | |||
| 4s | -3.311422 | -3.322873 | -3.543933 | -3.545912 |
| -3.298724 | ||||
| 4p | -2.234607 | -2.246176 | -2.410596 | -2.297900 |
| -2.221813 | -2.245360 | |||
| 4d | -0.555050 | -0.565667 | -0.558236 | -0.547511 |
| -0.543390 | -0.540468 | |||