The descriptors calculated by the Monte Carlo simulation for the adsorption of the DMIH compound on the steel surface.
Total energy (kJ mol−1) | Adsorption energy (kJ mol−1) | Rigid adsorption energy (kJ mol−1) | Deformation energy (kJ mol−1) |
---|---|---|---|
−414.74 | −1476.59 | −905.60 | −570.99 |