All geometry optimizations and frequency calculations were performed with Gaussian 09 using the solvent based on density (SMD) implicit solvent model for water or noctanol. SMD has been reported to yield the best results in comparison to other continuum based solvent models. The DFT hybrid methods benchmarked with this test set were B3LYP, M062X, and wB97xD functionals with either the 6-31G(d) or 6-311+G(2d,p) as basis sets. The semiempirical methods benchmarked were AM1, PM3, and PM6.