Figure 3 Dissociation curve of the argon dimer calculated with
the MN15-L/def2-QZVPPD level of theory,41,107 using
four different integration grids: SG1; 75,302; 99,590; 175,974. The
oscillations observed in the curves calculated with the coarser grids
are unphysical artifacts that derive from an insufficient grid
choice.154 The energy is reported in kcal
mol‑1, while the distance is in Å.
cannot be directly compared to the respective enthalpies of formation.
This is not a limitation of the computational methods themselves, but
rather a byproduct of the fact that the computational setup is different
than the experimental one. Several corrections that account for such
differences must be applied to the calculated data in order for a
meaningful comparison, as explained by Karton161 or by
Truhlar and coworkers.162,163 Experiment 11 is
designed to draw attention to these several corrections that are
required to make such comparison.