To perform the NCI analysis of PBE and PBE+MBD densities, the density-based code NCImilano was used. The code was modified by its author Dr. Gabriele Saleh upon our request to make it compatible with the .cube formatting produced by FHI-aims. NCImilano uses the 4th-order finite-difference formulas to compute derivatives of electron density and also evaluates volume and charge of NCI isosurfaces within the fixed range of s iso = 0.1, 0.2, 0.3, ..., 1.0, thus fully encompassing the typical noncovalent interactions range. While often rather fine grids are employed for NCI analysis (0.05-0.1 Bohr and less) , for large systems this quickly explodes