Data set for "The Digital Chiroscope: Unlocking Blueprints from Chiroptical Spectroscopy's Black Box"

This dataset contains Cartesian coordinates and computed IR and VCD spectra for 114 low-energy conformers of the R-Salen molecule, predicted using the Gaussian 16 program. For each of the 114 conformers (labeled with three-digit identifiers, e.g., “003”), the following files are provided: ds_003.dat: computed infrared (IR) spectrumrs_003.dat: computed vibrational circular dichroism (VCD) spectrum003_quild.xyz: Cartesian coordinates in XYZ formatIn addition, the Gaussian log file for the first conformer (001.log) is included, containing the computational settings and convergence details used in the calculations.