Figure and Figure shows the trend of deviation for cc-pVDZ basis set. The trend is similar to that of 6-31G(d), but both the relative and percent deviations are significantly lower. Overall, the deviation in enthalpy change underscore the dependence of enthalpy prediction accuracy on the choice of functional and demonstrates that the simplest LSDA is the most reliable computational method for alkane combustion reaction. Besides, dispersion-corrected functional can be a general choice for its relatively low discrepancy. For all the cases, the correlation-corrected basis set is the better selection if computational cost is not an issue. Based on the analysis of deviation in enthalpy from the experimental values, scale factors were calculated across the DFT methods. Those scale factors are presented in Table and Table . If the theoretical value is multiplied by the corresponding factor, the experimental value will be found. As two methods could not converge hexane, the scale factor was calculated by interpolation. Before interpolating, the trend for this scale factors with the number of carbon atoms in alkanes was verified with the help of a scatter plot which is shown in Figure in the Supplementary Data file.