Theoretical and Experimental database for corannulene:water aggregates in a rare gas matrix. Structures and IR spectra.

This database is linked to the article entitled "Water clusters in interaction with corannulene in a rare gas matrix: structures, stability and IR spectra" by Leboucher et al. submitted to "Photochem" on March 1st 2022. Theoretical results can be found in the following directories:<br> - Geoms which contains the DFTB/FF optimized structures reported in Figures 2 to 4 of the manuscript (the last column of the files must not be taken into account)<br> - IR_harm which contains the IR harmonic data for these structures (first column: wavenumbers in cm-1, second column: intensities in km/mol)<br> - Spect_10K which contains the dynamics spectra as reported in Figures 5 to 7 Experimental results can be found in the directory Experimental, with spectra in two columns (first column: wavenumber in cm-1, second column: absorbance). Data have been corrected for atmospheric water vapor. In the directory Gas-phase are reported the results of gas-phase calculations at the DFT (M062X/d95v(dip) and DFTB levels performed for benchmark purpose.<br> - in DFT_opt are reported DFT optimized structures, similar to DFTB optimized structures<br> - in IR-spect, harmonic DFT and DFTB spectra<br> - the En_GP.pdf file reports energetic data for these systems.