|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Silver; Ag [Kr] 4d10 5s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -5195.031215 | -5195.037351 | -5305.487822 | -5304.298884 |
| Ekin | 5191.818600 | 5191.826711 | 5537.467641 | 5495.980760 |
| Ecoul | 2131.618463 | 2131.701991 | 2160.192112 | 2157.628228 |
| Eenuc | -12377.294484 | -12377.383542 | -12865.696462 | -12820.702324 |
| Exc | -141.173794 | -141.182511 | -137.451114 | -137.205548 |
| 1s | -900.324578 | -900.323018 | -925.100814 | -925.674173 |
| -900.322342 | ||||
| 2s | -129.859807 | -129.857873 | -136.360076 | -136.476376 |
| -129.857927 | ||||
| 2p | -120.913351 | -120.911471 | -126.908805 | -122.628414 |
| -120.911414 | -120.522583 | |||
| 3s | -23.678437 | -23.676747 | -24.991112 | -25.010846 |
| -23.676394 | ||||
| 3p | -20.067630 | -20.065928 | -21.201871 | -20.441965 |
| -20.065596 | -20.073878 | |||
| 3d | -13.367803 | -13.366019 | -13.309422 | -13.184815 |
| -13.365839 | -13.081156 | |||
| 4s | -3.223090 | -3.221445 | -3.480046 | -3.482162 |
| -3.221253 | ||||
| 4p | -2.086602 | -2.085232 | -2.280871 | -2.152005 |
| -2.084523 | -2.092419 | |||
| 4d | -0.298706 | -0.299962 | -0.294880 | -0.282334 |
| -0.294005 | -0.274268 | |||
| 5s | -0.157407 | -0.167365 | -0.172527 | -0.172492 |
| -0.142816 | ||||
| Silver; Ag+ [Kr] 4d8 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -5194.755725 | -5194.755725 | -5305.191208 | -5304.002341 |
| Ekin | 5191.560699 | 5191.560699 | 5537.142540 | 5495.678426 |
| Ecoul | 2117.940487 | 2117.940487 | 2146.140018 | 2143.573484 |
| Eenuc | -12363.255355 | -12363.255355 | -12851.204480 | -12806.230418 |
| Exc | -141.001556 | -141.001556 | -137.269286 | -137.023834 |
| 1s | -900.619298 | -900.619298 | -925.404420 | -925.977570 |
| -900.619298 | ||||
| 2s | -130.150963 | -130.150963 | -136.659014 | -136.775336 |
| -130.150963 | ||||
| 2p | -121.204744 | -121.204744 | -127.208076 | -122.927619 |
| -121.204744 | -120.821742 | |||
| 3s | -23.971060 | -23.971060 | -25.291531 | -25.311338 |
| -23.971060 | ||||
| 3p | -20.360220 | -20.360220 | -21.502242 | -20.742439 |
| -20.360220 | -20.374293 | |||
| 3d | -13.660016 | -13.660016 | -13.609394 | -13.484877 |
| -13.660016 | -13.381150 | |||
| 4s | -3.519438 | -3.519438 | -3.784263 | -3.786467 |
| -3.519438 | ||||
| 4p | -2.383685 | -2.383685 | -2.585905 | -2.457382 |
| -2.383685 | -2.397825 | |||
| 4d | -0.593717 | -0.593717 | -0.598153 | -0.585481 |
| -0.593717 | -0.577176 | |||