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Atomic Reference Data for Electronic Structure Calculations, Scandium
Scandium (Key to notation)
21 Sc [Ar] 3d1 4s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -758.679275 | -758.685248 | -761.836473 | -761.830251 |
| Ekin = | 757.525200 | 757.532115 | 767.085779 | 766.171674 |
| Ecoul = | 318.555762 | 318.605740 | 319.734188 | 319.643878 |
| Eenuc = | -1797.853811 | -1797.907745 | -1812.061408 | -1811.065621 |
| Exc = | -36.906426 | -36.915357 | -36.595031 | -36.580182 |
| 1s | -160.184109 | -160.181357 -160.181459 | -160.779385 | -160.804757 |
| 2s | -17.206464 | -17.207840 -17.199024 | -17.351551 | -17.355047 |
| 2p | -14.240006 | -14.240439 -14.233577 | -14.359346 -14.189749 | -14.249684 |
| 3s | -1.988378 | -1.999553 -1.972003 | -2.007904 | -2.008193 |
| 3p | -1.233165 | -1.244357 -1.216970 | -1.245827 -1.226899 | -1.233386 |
| 3d | -0.131080 | -0.141137 -0.117270 | -0.127263 -0.126132 | -0.126547 |
| 4s | -0.156478 | -0.160962 -0.150882 | -0.157538 | -0.157550 |
21 Sc+ [Ar] 3d1 4s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -758.421520 | -758.442642 | -761.577231 | -761.571009 |
| Ekin = | 757.283209 | 757.310367 | 766.839303 | 765.926717 |
| Ecoul = | 313.264138 | 313.325909 | 314.430672 | 314.340443 |
| Eenuc = | -1792.224524 | -1792.310123 | -1806.414445 | -1805.420227 |
| Exc = | -36.744343 | -36.768796 | -36.432761 | -36.417941 |
| 1s | -160.448005 | -160.444903 -160.443543 | -161.044031 | -161.069365 |
| 2s | -17.466470 | -17.468581 -17.457786 | -17.612099 | -17.615591 |
| 2p | -14.500362 | -14.501351 -14.492708 | -14.620256 -14.450635 | -14.510573 |
| 3s | -2.248011 | -2.260896 -2.228265 | -2.268098 | -2.268393 |
| 3p | -1.492431 | -1.505635 -1.472120 | -1.505682 -1.486731 | -1.493232 |
| 3d | -0.380828 | -0.396120 -0.356609 | -0.377331 -0.376103 | -0.376562 |
| 4s | -0.363506 | -0.380039 -0.333713 | -0.365454 | -0.365476 |
Created October 15, 2015, Updated September 3, 2024