Data for the manuscript "Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups"

.xyz files for Stable and Metastable states as well as for the Transition StructuresThe file names follow the convention molecule_state.xyz, where molecule represents the short name of the molecule, and state indicates the conformational state (stable, metastable, or TS for transition structure); a postfix _D3BJ denotes geometries obtained from calculations that include the D3BJ dispersion correction The file tBu_table.csv lists, for each Molecule, the calculated absorption wavelength of the stable state (λ_stable (nm)), its corresponding photon energy (λ_stable (eV)) and deviation from the experimental wavelength (λ_stable_diff (nm)), the calculated absorption wavelength of the metastable state (λ_meta (nm)), its corresponding photon energy (λ_meta (eV)) and deviation from the experimental wavelength (λ_meta_diff (nm)), as well as the calculated thermal forward and backward rate constants (k_THI (s^-1) and k_TI (s^-1)), the theoretical half-life (t1/2 (s)), and the experimental half-life (t1/2_exp (s)), with the deviation and experimental half-life values provided only when experimental data are available.