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EnglishAs a companion study to the overview of the methods recently implemented in the polarizable continuum model (PCM) for the calculation of molecular properties in condensed media, we present a homogeneous set of results regarding electric and vibrational components of dipole (hyper)polarizabilities, nuclear magnetic shieldings, and vibrational circular dichroism (VCD) spectra. The attention is mainly focused on some molecules, all of formula C5H7NO, which contain the same donor and acceptor groups but have different structures. The analysis of medium effects on these and some other related molecules is here centered on water as solvent. Different computational approaches are exploited: CPHF and SOS for (hyper)polarizabilities, GIAO and LORG for magnetic shieldings, and GIAO also for VCD spectra.
| Tipologia ministeriale: | Articolo su rivista | |
| Appare nelle tipologie: | 1.1 Articolo su rivista |
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