While our results were obtained using the semi-local PBE functional, the trends and conclusions apply to other DFAs, as confirmed by our comparison of HF and HF+MBD densities in the Supporting Information (see section IV). From the perspective of NCI analysis, MBD densities can be computed and added to non-selfconsistent atom-additive (promolecular) densities often used for large systems like proteins, improving the connectivity and smoothness of NCI isosurfaces. The only required inputs are atomic geometries and Hirshfeld volume ratios, or alternatives like charge population analysis ratios . All the analyses presented here can be replicated using post-processing Python scripts with outputs from the libMBD code .