This result closely aligns with the PBE0-D4 interaction energy of -277.1 kcal mol -1 reported in Ref. 37 with the same basis set. In comparison, ωB97X-D4/q-vSZP gives an interaction energy of -287.3 kcal mol -1 , representing a deviation of -19 kcal mol -1 or 7 %, which might be partly attributed to a small BSSE. All calculations used fixed geometries based on the PBE0-D4/def2-SVP 89 level of theory from Ref. For the def2-TZVP calculations, the optimized D4 parameters from Ref. 41 were employed, while the q-vSZP-v2 calculation utilized the D4 parameters from q-vSZP-v1. In addition to reduced computational demands per SCF step, smaller basis sets notably alleviate the issue of tedious SCF convergence with extended Gaussian basis sets. In this example, q-vSZP required only 20 % of the computation time, completing 188 SCF cycles compared to 392 cycles with def2-TZVP, albeit reduced convergence and numerical grid settings for the latter.