Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors

摘要

Calculations on a large set of free radicals containing atoms of the second and third row show that the computational model defined by the new N07D basis set and hybrid density functionals(B3LYP and PBEO)provides remarkably accurate g-tensor values at reasonable computational costs.Since in previous works it has been shown that the same computational model delivers reliable results also for structural parameters and hyperfine couplings,the route seems paved toward full a priori computation of EPR spectra of large free radicals both in vacuo and in condensed phases.