an increase in molecule size. Both the quadratic and linear fits of the data yielded a similar R 2 , which prompted considering the Akaike information criterion (AIC) and the Bayesian information criterion (BIC) to differentiate the models better. Higher R 2 , lower AIC, and lower BIC values indicate a better fit to the quadratic model. From Figure we can see that with an increase in number of atoms represented by an increase in number of basis functions and the scaling of computation cost for a B3LYP-D3(BJ)/DZVP single point energy plus gradient calculation. The scaling of B3LYP-D3(BJ)/DZVP single point energy plus gradient calculation with an increase in number of basis functions, which in turn represents an increase in number of atoms. The time of calculation for the dispersion correction term is not included as it is negligible, of the order of fraction of a second. The quadratic (in orange) and linear (in blue) fits to the data were shown along with the metrics R 2 , Akaike information criterion (AIC) and the Bayesian information criterion (BIC). Quadratic scaling model seems appropriate from these metrics.