H-Bonded Dispersion-Bound Mixed Influence All S66 Errors incurred using double-ζ basis sets are unacceptably large except for jun-cc-pVDZ or aug-cc-pVDZ. This likely results from an imbalance in the convergence behavior of E MBD disp as compared to other energy components, and indeed these errors are reduced dramatically in triple-ζ basis sets. The minimally augmented def2-ma-TZVP basis set, which is a proper subset of def2-TZVPD, 166 is essentially converged with respect to its parent basis set but considerably more efficient, as documented below. Comparing def2ma-TZVP and def2-QZVPD results in Fig. (a), we see that differences in the MAEs are well within the intrinsic accuracy of the method itself, although there is some reduction in the outliers. The same can be said for the comparison between jun-cc-pVTZ and aug-cc-pVQZ results in Fig. ). This suggests using minimally augmented triple-ζ basis sets for XSAPT + MBD calculations.