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Different values of energy in kcal mol−1 were obtained from MD simulation using Monte Carlo calculations for the adsorption of inhibitor molecules on Fe (110).
| Inhibitor molecule | Total energy | Binding energy | Rigid adsorption energy | Deformation energy | OOLE: dEad/dNi | QS: dEad/dNi |
|---|---|---|---|---|---|---|
| Mixed inhibitor | −187.31 | −366.45 | −378.83 | 12.38 | −160.61 | −216.16 |
| QS-inhibitor | −101.38 | −220.98 | −252.97 | 31.99 | – | −220.98 |
| OOLE-inhibitor | −173.01 | −161.01 | −163.69 | 2.68 | −161.01 | – |
