All AC(1)-QM/MM benchmarking calculations were carried out at the PBE-D3/def2-QZVPP level of theory, for AC(2)-QM/MM, two-body corrections were calculated at the same QM level. Charges were calculated with NPA and the vdW parameters were taken from CGFF. Final internal geometry changes (Table ) and cell parameters (Table ) as well as cohesive energies (Table ) were determined. These are compared with , results for AC(1)-QM/MM (AC(1)) and AC(2)-QM/MM (AC( )) calculations at the PBE-D3/def2-QZVPP+NPA+CGFF level of theory, and plane-wave (PW) PBE-D3 results. All energies are given in kJ•mol -1 . exp AC(1) AC( both back-corrected experimental values and planewave results of the PBE-D3 functional. Although it is difficult to compare plane wave results to atom-centered basis functions calculations (and with different definitions, such as unit cell, symmetry,...), we believe it is helpful to compare to the results of such codes which are common practice in condensed phase calculations.