title: Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals.
abstract: Extensive calculations on a large set of free radicals containing atoms of the second and third row show that the B3LYP/N07D computational model provides remarkably accurate structural parameters and magnetic tensors at reasonable computational costs. The key of this success is the optimization of core-valence s functions for hyperfine coupling constants, while retaining (and even improving) the good performances of the parent 6-31+G(d,p) basis set for valence properties through reoptimization of polarization and diffuse p functions.
authors.affiliation: LSDM and INSTM-Village, Dipartimento di Chimica 'Paolo Corradini', Complesso Universitario Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.affiliation: LSDM and INSTM-Village, Dipartimento di Chimica 'Paolo Corradini', Complesso Universitario Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Paola
authors.initials: P
authors.lastname: Cimino
authors.affiliation: LSDM and INSTM-Village, Dipartimento di Chimica 'Paolo Corradini', Complesso Universitario Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Emiliano
authors.initials: E
authors.lastname: Stendardo