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.