Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra

The determination of the absolute configuration (AC) of an organic molecule is still a challenging task for which the combination of spectroscopic with quantum-mechanical methods has become a promising approach. In this study, we investigated the accuracy of DFT methods (480 overall combinations of 15 functionals, 16 basis sets, and 2 solvation models) to calculate the VCD spectra of six chiral organic molecules in order to benchmark their capability to facilitate the determination of the AC.

Automated summary

In this study, the accuracy of DFT methods in calculating the VCD spectra of six chiral organic molecules was investigated. The results provide benchmark data for the determination of the absolute configuration using spectroscopic and quantum-mechanical methods.