Scaled DFT harmonic spectra of PAH-C60 adducts

Scaled harmonic DFT spectra of PAH-C60 adducts from indene, indenyl, anthracene, tetracene and pentacene. Each tar file contains the "lines" and "spectra" for the different derivatives: mono-, bis- and tris- . We also include the data used for the free PAHs. The notations of the files are "name_lines" or "name_spectra", the description "name_" follows the notations according to the article "Peculiarities in the infrared emission of PAH-C60 adducts". The files are composed of two columns where the first one is always wavenumbers (micrometers) while the second one is IR cross-sections (kmmol-1) for the "name_lines" files or arbitrary units for the "name_spectra" files. All the information in the files "name_spectra" has been convoluted with a Lorentzian function of FWHM = 0.02 micrometers using the "name_lines" files. All calculations have been performed in Gaussian16 code at the B3LYP-GD3/6-31G+(d) level of thoery.