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DFT quantum parameters estimated for Vanillin molecule as corrosion inhibitor.
| ELUMO (eV) | EHOMO (eV) | ΔEgap (eV) | A (eV) | I (eV) | µ (eV) | χ (eV) | η (eV) | σ (eV− 1) | ω (eV) | ε (eV− 1) | Δ N | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| − 1.685 | − 6.089 | 7.775 | 1.685 | 6.089 | 3.888 | − 3.888 | − 2.202 | − 0.454 | − 3.431 | − 0.291 | − 0.389 | |
