Data from: Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor

ASH (quantum mechanics/molecular mechanics) input and output files, including the mamba Python/package environment details and CHARMM36m protein force field files. A small test for convergence of the density functional theory basis. CSV files containing computed vibrational spectra extracted from the ASH outputs (and the shell scripts that extracted them); R and Python scripts processing these data and generating spectral plots, as well as the plots themselves.