Figure 5.

Scaling of B3LYP-D3(BJ)/DZVP single point energy plus gradient calculation with an increase in the number of basis functions, which in turn represents an increase in the number of atoms. The time of calculation for the dispersion correction term is not included as it is negligible, on the order of a fraction of a second. The quadratic (orange) and linear (blue) fits to the data are shown along with the metrics R², Akaike information criterion (AIC), and the Bayesian information criterion (BIC). The quadratic scaling model seems appropriate from these metrics.