The obtained DFT potential interaction energy curves were benchmarked against the more accurate DLPNO-CCSD(T) method, which has been shown to accurately reproduces the reference values of closed-and open-shell systems in the GMTKN55 superset. Differently from DFT calculations employing the ma-def2-TZVP basis set, DLPNO-CCSD(T) calculations here employed the def2-TZVP basis set without augmentation as the augmented basis function was found to not only increase the computational cost but also yield larger basisset superposition error as shown in Table . Investigation of the interaction energy on the model system reveals that the reference interaction energy, obtained with the def2-QZVP basis and TightPNO settings, is within 0.01 eV of the calculation using a def2-TZVP basis set and NormalPNO settings (see Section S1.2) Therefore, the DLPNO-CCSD(T) calculations with the def2-TZVP basis set and the NormalPNO settings represent an effective choice at reasonable computational cost. Furthermore, to speed up calculations, RIJCOSX approximation was used together with higher number of grids, i.e. Grid6 Gridx6.