Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical

The coupled-cluster singles doubles model with perturbative treatment of triples (CCSD(T)) coupled with extrapolation to the complete basis-set limit and additive approaches represent the "golden standard" for the structural and spectroscopic characterization of building blocks of biomolec...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2013-06, Vol.138 (23), p.234303-234303
Hauptverfasser:	Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Egidi, Franco, Puzzarini, Cristina
Format:	Artikel
Sprache:	eng
Schlagworte:	Biomolecules Computation Density functional theory Electrons Models, Theoretical Molecular Structure Nanostructure Phenyls Quantum Theory Radicals Spectroscopy Spectrum Analysis Thermodynamics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!