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

Journal of Chemical Physics

Volumn 138, Issue 23, 2013, Pages

  Barone, Vincenzo ^a   Biczysko, Malgorzata ^a,b   Bloino, Julien ^a,c   Egidi, Franco ^a   Puzzarini, Cristina ^d  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b CENTER FOR NANOTECHNOLOGY INNOVATION NEST   (Italy)

^c CNR   (Italy)

^d UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE BASIS SET LIMIT; COMPUTATIONAL PROTOCOLS; COUPLED-CLUSTER SINGLES; FUNCTIONAL THEORY; OPEN-SHELL SYSTEMS; PERTURBATIVE TREATMENT; SPECTROSCOPIC CHARACTERIZATION; TRIPLE EXCITATION;

NANOSYSTEMS; THERMODYNAMICS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; QUANTUM THEORY; SPECTROSCOPY; THEORETICAL MODEL; THERMODYNAMICS;

ELECTRONS; MODELS, THEORETICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTRUM ANALYSIS; THERMODYNAMICS;

EID: 84886030390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4810863     Document Type: Article

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