Fluorinated derivatives of sulfolane, cyclopentanone and gamma-butyrolactone

The dataset contains the output of DFT calculations for the compounds studied in the article "Theoretical study on fluorinated derivatives of sulfolane, cyclopentanone, and gamma-butyrolactone". The files are named according to the compound codes in the publication.
[B3LYP]: results of gas-phase optimization and vibrational frequency analysis at B3LYP/6-311+G** level for neutral species (output of Gaussian 16 software).
[M06-2X]: results of gas-phase optimization and vibrational frequency analysis at M062X/6-311+G** level for neutral, oxidized and reduced species (output of Gaussian 16 software).
[BP-TZVP-COSMO_geom]: geometries of neutral and protonated species optimized at BP86/def-TZVP level of theory in ideal conductor (COSMO model), as *.xyz files
[BP-TZVPD-COSMO_cosmo-files]: results of single-point calculations at BP86/def2-TZVPD level with Fine cavity parameter in ideal conductor (COSMO model), for geometries presented in 'BP-TZVP-COSMO_geom' (see above), as *.cosmo files.