Structures, energetics and infrared spectra of microhydrated cationic pyrene dimer

These data are related to the article "Microsolvation of charged PAH clusters:modeling interaction of water aggregates with cationic pyrene dimer" by H. leboucher, M. Rapacioli and A. Simon, submitted to publication in ACS Earth Space and Chemistry. - Folder "All_DFTB_Geoms" contains the cartesian coordinaites all 400 isomers of Py2(H2O)n+ obtained after PTMC/DFTB simulations with their DFTB energies (see section 2.2 of the article). It also contains the cartesian coordinates of the most stable Py(H2O)n+ (n=1-6) isomers reported in Figure S5 of the Supplementary Information. - Folder "Cohesive_energies" contains energy data at the DFTB level and scripts used to plot Figure 6a and 6b. - Folder "Struct_Patterns" contains all isomers of Py2(H2O)n+ optimised at the DFTB and DFT(wb97X-D fucntional and d95v(d,p) basis set) levels classified in different subfolders, each of them specific to a given stoichiometry. They correspond to structures reported in Figures 2-5 of the main text and S1-S4 of the Supplementary Material. Their relative energies at the DFTB and DFT (wB97X-D/aug-cc-pvtz) levels, used to plot Figure 1, can be found in the two .txt files. - Folder "Relative_Stabilites" contains data (energies) of the lowest energy isomers and scripts to build Figure 7. - Folder "Evap_energies" contains the data (energies) and the python script used to build the plots of Figure 8. - Folder "IR_Spectra" contains the harmonic spectra of Py2(H2O)n+ (n=0-6) and (H2O)n (n=1-6) lowest energy isomers computed at the DFT level. Plotting the fourth column of sp.Py2+Wn.log as a function of the first one allows one to plot the spectra of Figures 9, 10 and 11 after applying a scaling factor of 0.952 to the values of the first column. The data in the files res_inten_Py2+Wn.txt report the unscaled and scaled wavenumbers and corresponding wavelength, as well as the intensities in km/mol of the bands of intensities higher than 10 km/mol.