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Atomic Reference Data for Electronic Structure Calculations, Strontium
Strontium (Key to notation)
38 Sr [Kr] 5s2
| Energy | 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 -572.870169 | -582.396573 | -582.641621 |
| 2s | -76.491823 | -76.491823 -76.491823 | -78.942254 | -78.987134 |
| 2p | -69.745941 | -69.745941 -69.745941 | -71.966857 -69.472262 | -70.316524 |
| 3s | -11.771585 | -11.771585 -11.771585 | -12.191073 | -12.197205 |
| 3p | -9.301863 | -9.301863 -9.301863 | -9.643296 -9.259810 | -9.387429 |
| 3d | -4.813498 | -4.813498 -4.813498 | -4.752585 -4.685370 | -4.715057 |
| 4s | -1.455317 | -1.455317 -1.455317 | -1.500565 | -1.501174 |
| 4p | -0.844489 | -0.844489 -0.844489 | -0.869355 -0.826121 | -0.840231 |
| 5s | -0.131793 | -0.131793 -0.131793 | -0.133639 | -0.133654 |
38 Sr+ [Kr] 5s1
| Energy | 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 -573.104159 | -582.635789 | -582.880823 |
| 2s | -76.727435 | -76.725996 -76.725551 | -79.180976 | -79.225880 |
| 2p | -69.981571 | -69.980116 -69.979692 | -72.205589 -69.710987 | -70.555274 |
| 3s | -12.006751 | -12.005505 -12.004754 | -12.429346 | -12.435508 |
| 3p | -9.537015 | -9.535785 -9.535004 | -9.881554 -9.498046 | -9.625704 |
| 3d | -5.048626 | -5.047421 -5.046593 | -4.990795 -4.923573 | -4.953294 |
| 4s | -1.687471 | -1.687489 -1.684594 | -1.735879 | -1.736522 |
| 4p | -1.075057 | -1.075807 -1.071397 | -1.103115 -1.059565 | -1.073816 |
| 5s | -0.310528 | -0.321055 -0.293458 | -0.315042 | -0.315081 |
Created October 15, 2015, Updated September 3, 2024