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Theoretical Properties obtained for the compounds studied.
| Molecules | HOMO (eV) | ENeutro (Kcal/mol) | ECation (Kcal/mol) | IP (Kcal/mol) |
|---|---|---|---|---|
| 7 | −0.0435 | −1340,833.36 | −1340,680.69 | 152.67 |
| 11 | −1.2327 | −405,680.81 | −405,505.18 | 175.62 |
| 12 | −0.3429 | −388,768.73 | −388,611.82 | 156.90 |
ENeutron: neutro energy; ECation: Cation energy.
