Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, benzimidazole to determine their corrosion inhibition efficiency. The molecular structure was optimized geometrically DFT calculations at the B3LYP/6– 311 G++(d,p) b2plypd3/aug-cc-pvdz basis set level in protonated non-...