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Quantum-chemical parameters calculated for the VCI interaction with zinc.
| Inhibitor | Aocup. (Å2/molecule) | μ (Debye) | EHOMO (eV) | ELUMO (eV) | χinhibitor (eV) | ηinhibitor (eV) | ΔNZn |
|---|---|---|---|---|---|---|---|
| CCHA | 61.2 | 7.56 | −6.42 | 1.02 | 2.70 | 3.72 | 0.10 |
| CDCHA | 74.2 | 7.81 | −6.42 | 1.02 | 2.65 | 3.68 | 0.10 |
| CETA | 55.7 | 10.03 | −6.66 | 0.79 | 2.93 | 3.73 | 0.09 |
