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Atomic Reference Data for Electronic Structure Calculations, Silver
Silver (Key to notation)
47 Ag [Kr] 4d10 5s1
| Energy | 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 -900.322342 | -925.100814 | -925.674173 |
| 2s | -129.859807 | -129.857873 -129.857927 | -136.360076 | -136.476376 |
| 2p | -120.913351 | -120.911471 -120.911414 | -126.908805 -120.522583 | -122.628414 |
| 3s | -23.678437 | -23.676747 -23.676394 | -24.991112 | -25.010846 |
| 3p | -20.067630 | -20.065928 -20.065596 | -21.201871 -20.073878 | -20.441965 |
| 3d | -13.367803 | -13.366019 -13.365839 | -13.309422 -13.081156 | -13.184815 |
| 4s | -3.223090 | -3.221445 -3.221253 | -3.480046 | -3.482162 |
| 4p | -2.086602 | -2.085232 -2.084523 | -2.280871 -2.092419 | -2.152005 |
| 4d | -0.298706 | -0.299962 -0.294005 | -0.294880 -0.274268 | -0.282334 |
| 5s | -0.157407 | -0.167365 -0.142816 | -0.172527 | -0.172492 |
47 Ag+ [Kr] 4d10
| Energy | 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 -900.619298 | -925.404420 | -925.977570 |
| 2s | -130.150963 | -130.150963 -130.150963 | -136.659014 | -136.775336 |
| 2p | -121.204744 | -121.204744 -121.204744 | -127.208076 -120.821742 | -122.927619 |
| 3s | -23.971060 | -23.971060 -23.971060 | -25.291531 | -25.311338 |
| 3p | -20.360220 | -20.360220 -20.360220 | -21.502242 -20.374293 | -20.742439 |
| 3d | -13.660016 | -13.660016 -13.660016 | -13.609394 -13.381150 | -13.484877 |
| 4s | -3.519438 | -3.519438 -3.519438 | -3.784263 | -3.786467 |
| 4p | -2.383685 | -2.383685 -2.383685 | -2.585905 -2.397825 | -2.457382 |
| 4d | -0.593717 | -0.593717 -0.593717 | -0.598153 -0.577176 | -0.585481 |
Created October 15, 2015, Updated September 3, 2024