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Atomic Reference Data for Electronic Structure Calculations, Aluminum
Aluminum (Key to notation)
13 Al [Ne] 3s2 3p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -241.315573 | -241.321156 | -241.669323 | -241.669101 |
| Ekin = | 240.663489 | 240.670669 | 241.729117 | 241.640910 |
| Ecoul = | 112.670733 | 112.705697 | 112.827267 | 112.816539 |
| Eenuc = | -577.205757 | -577.245289 | -578.851985 | -578.755072 |
| Exc= | -17.444038 | -17.452233 | -17.373722 | -17.371477 |
| 1s | -55.156044 | -55.153974 -55.151977 | -55.203760 | -55.207393 |
| 2s | -3.934827 | -3.933189 -3.930707 | -3.947002 | -3.947304 |
| 2p | -2.564018 | -2.562711 -2.559533 | -2.572513 -2.556326 | -2.562041 |
| 3s | -0.286883 | -0.296278 -0.271934 | -0.287574 | -0.287583 |
| 3p | -0.102545 | -0.111247 -0.088843 | -0.102724 -0.102099 | -0.102311 |
13 Al+ [Ne] 3s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -241.100595 | -241.100595 | -241.454650 | -241.454430 |
| Ekin = | 240.465904 | 240.465904 | 241.532440 | 241.443918 |
| Ecoul = | 108.891108 | 108.891108 | 109.048509 | 109.037674 |
| Eenuc = | -573.202596 | -573.202596 | -574.850793 | -574.753471 |
| Exc= | -17.255011 | -17.255011 | -17.184806 | -17.182551 |
| 1s | -55.469346 | -55.469346 -55.469346 | -55.516917 | -55.520567 |
| 2s | -4.242354 | -4.242354 -4.242354 | -4.254451 | -4.254760 |
| 2p | -2.871962 | -2.871962 -2.871962 | -2.880389 -2.864176 | -2.869906 |
| 3s | -0.547211 | -0.547211 -0.547211 | -0.547982 | -0.547999 |
Created October 15, 2015, Updated September 4, 2024