Replication Data for Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

The following datasets were used to support the findings of the article titled "Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods". This dataset contains AIMD simulation files, optimized molecular coordinates as XYZ files, frequency calculations on the optimized geometries as log files for both ground and excited states, and Franck-Condon vibronic Absorption and Fluorescence spectra as log files, generated using the development version of Gaussian16. The files contain data for the three dyes, NBD, NR, and 7MC, in two solvents, DMSO and methanol. The files are in tar.bz2 format and are arranged in the following pattern: Dye-X: X_Publication_Data_April24/gs_AIMD/AIMDFiles : Data related to ground state AIMD and X_Publication_Data_April24/ex_AIMD/AIMDFiles: Data associated with excited state AIMD, and X_Publication_Data_April24/gs_AIMD/GaussianFiles: Data related to Absorption Spectroscopy, while X_Publication_Data_April24/ex_AIMD/GaussianFiles: Data associated with Fluorescence Spectroscopy.