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However, MM and DFTB MD simulations show some discrepancy due to the poor description of the Fe⋯OH2 distance in MM that calls for further work in the parameterization of the model.The focal-point approach, combining several quantum chemistry computations to estimate a more accurate computation at a lower expense, is effective and commonly used for energies. However, it has not yet been widely adopted for properties such as geometries. Here, we examine several focal-point methods combining Møller-Plesset perturbation theory (MP2 and MP2.
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