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Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Aluminium; Al [Ne] 3s2 3p1 | ||||
| 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 | -55.203760 | -55.207393 |
| -55.151977 | ||||
| 2s | -3.934827 | -3.933189 | -3.947002 | -3.947304 |
| -3.930707 | ||||
| 2p | -2.564018 | -2.562711 | -2.572513 | -2.562041 |
| -2.559533 | -2.556326 | |||
| 3s | -0.286883 | -0.296278 | -0.287574 | -0.287583 |
| -0.271934 | ||||
| 3p | -0.102545 | -0.111247 | -0.102724 | -0.102311 |
| -0.088843 | -0.102099 | |||
| Aluminium; Al+ [Ne] 3s2 | ||||
| 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 | -55.516917 | -55.520567 |
| -55.469346 | ||||
| 2s | -4.242354 | -4.242354 | -4.254451 | -4.254760 |
| -4.242354 | ||||
| 2p | -2.871962 | -2.871962 | -2.880389 | -2.869906 |
| -2.871962 | -2.864176 | |||
| 3s | -0.547211 | -0.547211 | -0.547982 | -0.547999 |
| -0.547211 | ||||