Effects of the basis set and of the exchange–correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

摘要: The effects of the atomic basis set and exchange-correlation (XC) functional on Inelastic Electron Tunneling (IET) spectra have been investigated by considering prototypical 1,4-benzenedithiol molecule. These studies completed tackling reliability same methods for predicting IR absorption spectrum main conclusions are (i) B3LYP XC is suitable to predict relative vibrational frequencies, (ii) provided a scaling factor used, root mean square error frequencies goes down 18 cm(-1), (iii) triple-ζ sets in particular cc-pVTZ good compromise between accuracy computational needs, (iv) IET intensities larger than those functional, (v) cc-pVTZ, cc-pVQZ, aug-cc-pVDZ provide consistent intensities.