Figure shows the root mean squared deviation (RMSD) of the aforementioned methods respect to the reference TS structure of Wheeler et al. DFTB3 provides a molecular structure with a RMSD above 1.04 Å, followed by PM6 (0.59 Å). GFN2-xTB outperforms the two previous semiempirical methods with a RMSD of 0.20 Å. Neither PBE nor PBE0 succeeded in converging the TS structure, whereas LC-PBE not only locates the TS structure, but also provides the lowest RMSD (0.03 Å). Considering that commonly used RMSD thresholds range from 0.5 to 2.0 Å, 71 only GFN2-xTB and LC-PBE are meaningful candidates for running the reaction exploration. The former is on average 100 times faster than the latter, however, LC-PBE is approximately 10 times more accurate than GFN2-xTB.