Figure 4. 1D cuts of the potential as a function of the distance between the molecule’s COM from
the surface (Z) above a top site oriented either parallel (θ = 90◦ ) or perpendicular (θ = 0◦ ) to the
surface. The zero of energy is the absolute energy of the molecule in the asymptotic configuration
at gas phase equilibrium intramolecular distance (r = re ).

The file 00_1D.dat and 90_1D.dat contains the values (Z and E) used to generate the plot.
Energy values are absolute and not yet scaled respect to the asymptotic energy.