Benchmarking study on time-dependent density functional theory calculations of electronic circular dichroism for gas-phase molecules

摘要

Graphical abstractDisplay OmittedHighlights?The accuracy of TDDFT in computing conformation-specific ECD is estimated.?The simulations of vibronic CD spectra are feasible only with the M06-2X, CAM-B3LYP, and ωB97X-D functionals.?The PBEPBE and B3LYP functionals are not robust for geometry optimizations in TDDFT.AbstractTime-dependent density functional (TDDFT) theory has become a popular method to calculate electronic excited states. The electronic circular dichroism (ECD) spectra of chiral molecules can be computed by TDDFT to resolve their absolute configurations. In this work, we evaluated the performance of TDDFT to calculate ECD of three chiral molecules whose vibronic CD spectra in a supersonic jet we