A more stable orientation with a hydrogen bond between Fe-OH and HO-CH3 results in a slightly higher desorption energy (+35.2 kJ/mol PBE). Both values are, however, much lower than previous MOF and cluster results, that are in the range of +77 to +150 kJ/mol. A low desorption energy is beneficial for removing the product from the framework and thereby hindering its overoxidation. However, the same argument could be reversed: low desorption energies could lead to larger amounts of secondary oxidation products, as the methanol can easily transfer to another active site. Which argument is more relevant will therefore depend on the chosen operation mode of the catalyst system, either continuous operation (lower desorption energy of methanol is better) or "stepped conversion" operation (higher adsorption energy is better).