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- W4378173321 abstract "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." @default.
- W4378173321 created "2023-05-26" @default.
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- W4378173321 creator A5092014730 @default.
- W4378173321 date "2023-05-25" @default.
- W4378173321 modified "2023-10-01" @default.
- W4378173321 title "Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra" @default.
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