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Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of
Vincenzo Barone1, Paola Cimino1, Emiliano Stendardo1
1LSDM and INSTM-Village, Dipartimento di Chimica 'Paolo Corradini', Complesso Universitario Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
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.
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