.cube file size, making the following analysis time-and resource-consuming. The chosen h = 0.1 Å spacing was found to be a fair compromise delivering sufficiently accurate representation of density and its derivatives while maintaining manageable file size. This was ensured by test calculations employing twice finer grids with h = 0.05 Å, in which no significant differences both in NCI isosurface plots and NCI volume ratios were observed compared to 0.1 Å step size, as summarized in Table .