DFT single-point energy calculations were performed with Jaguar v11.4 and Orca v5.0 using the def2-TZVP(-f) basis set, without any further basis set extrapolation. We selected a wide range of DFT functionals belonging to different rungs of Jacob's ladder, including generalized gradient approximation (GGA), meta-GGA, hybrid, meta-hybrid-GGA, range-separated hybrid, and double hybrid. Many of the functionals were combined with various treatments of dispersion, including D3, 33 D3BJ, and VV10. The full list of density functional approximations can be found in Sec. 3. In total, we tested 17 different density functional approximations.