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Corrosion inhibition ability myricitrin compound (M1) with the addition of NH2 (M2), NO2 (M3), and CH3 (M4) on the metal surface has been studied using Fuctional Density Theory (DFT) with a base set of B3LYP / 6-31G (d, p). Parameters obtained from the optimization result are the value EHOMO, ELUMO and dipole moment. Of the value EHOMO and ELUMO obtained and calculated the value of the energy gap (AE), ionization potential (IP), electron affinity (EA), electronegativity (χ), hardness (η),doi:10.22437/chp.v5i2.11347 doaj:b476531d2dc54f9aa81d7d46f32c0200 fatcat:27pxpul3snhfrj5dgkzieqbhdi