|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Strontium; Sr [Kr] 5s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -3129.453161 | -3129.453161 | -3172.705798 | -3172.404762 |
| Ekin | 3126.990706 | 3126.990706 | 3260.414661 | 3245.575881 |
| Ecoul | 1308.954372 | 1308.954372 | 1321.799184 | 1320.779520 |
| Eenuc | -7465.641817 | -7465.641817 | -7657.093368 | -7641.052032 |
| Exc | -99.756422 | -99.756422 | -97.826276 | -97.708130 |
| 1s | -572.870169 | -572.870169 | -582.396573 | -582.641621 |
| -572.870169 | ||||
| 2s | -76.491823 | -76.491823 | -78.942254 | -78.987134 |
| -76.491823 | ||||
| 2p | -69.745941 | -69.745941 | -71.966857 | -70.316524 |
| -69.745941 | -69.472262 | |||
| 3s | -11.771585 | -11.771585 | -12.191073 | -12.197205 |
| -11.771585 | ||||
| 3p | -9.301863 | -9.301863 | -9.643296 | -9.387429 |
| -9.301863 | -9.259810 | |||
| 3d | -4.813498 | -4.813498 | -4.752585 | -4.715057 |
| -4.813498 | -4.685370 | |||
| 4s | -1.455317 | -1.455317 | -1.500565 | -1.501174 |
| -1.455317 | ||||
| 4p | -0.844489 | -0.844489 | -0.869355 | -0.840231 |
| -0.844489 | -0.826121 | |||
| 5s | -0.131793 | -0.131793 | -0.133639 | -0.133654 |
| -0.131793 | ||||
| Strontium; Sr+ [Kr] 5s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -3129.233889 | -3129.240801 | -3172.483393 | -3172.182346 |
| Ekin | 3126.786032 | 3126.795708 | 3260.200400 | 3245.364798 |
| Ecoul | 1300.205154 | 1300.262836 | 1312.934532 | 1311.913856 |
| Eenuc | -7456.620529 | -7456.686091 | -7647.945878 | -7631.906689 |
| Exc | -99.604546 | -99.613254 | -97.672447 | -97.554311 |
| 1s | -573.106170 | -573.104778 | -582.635789 | -582.880823 |
| -573.104159 | ||||
| 2s | -76.727435 | -76.725996 | -79.180976 | -79.225880 |
| -76.725551 | ||||
| 2p | -69.981571 | -69.980116 | -72.205589 | -70.555274 |
| -69.979692 | -69.710987 | |||
| 3s | -12.006751 | -12.005505 | -12.429346 | -12.435508 |
| -12.004754 | ||||
| 3p | -9.537015 | -9.535785 | -9.881554 | -9.625704 |
| -9.535004 | -9.498046 | |||
| 3d | -5.048626 | -5.047421 | -4.990795 | -4.953294 |
| -5.046593 | -4.923573 | |||
| 4s | -1.687471 | -1.687489 | -1.735879 | -1.736522 |
| -1.684594 | ||||
| 4p | -1.075057 | -1.075807 | -1.103115 | -1.073816 |
| -1.071397 | -1.059565 | |||
| 5s | -0.310528 | -0.321055 | -0.315042 | -0.315081 |
| -0.293458 | ||||