To build the parameter set, structure optimizations of the [Mn V O(OAc)(N4L)] 2+ species were performed at the DFT(B3LYP) level with the basis set LANL2DZ and the corresponding pseudopotential for Mn and 6-311+G(d,p) for the remainder of the atoms, taking into account dispersion corrections using Grimme's GD3BJ algorithm. The energies were further refined by single-point calculations with the basis set SDD and the corresponding pseudopotential for Mn and def2-TZVPP for the remaining atoms including dispersion corrections using Grimme algorithm GD3BJ, wherein a library of 650 molecular descriptors were collected to probe structural properties.