A reinvestigation of the dimer of para -benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion

Journal of Physical Chemistry A

Volumn 116, Issue 30, 2012, Pages 8100-8105

  Marianski, Mateusz ^a   Oliva, Antoni ^b   Dannenberg, J J ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BENZOQUINONES; CCSD; DIFFERENT STRUCTURE; FUNCTIONALS; H-BONDED; OPTIMIZED GEOMETRIES; P-BENZOQUINONE; RELATIVE ENERGIES; STABLE STRUCTURES; VIBRATIONAL CALCULATIONS; VIBRATIONAL FREQUENCY SHIFT; VIBRATIONAL SHIFT;

PHYSICAL CHEMISTRY; PHYSICS;

DISPERSIONS;

BENZOQUINONE; BENZOQUINONE DERIVATIVE; PYRIMIDINE; PYRIMIDINE DERIVATIVE;

ARTICLE; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; QUANTUM THEORY;

BENZOQUINONES; DIMERIZATION; HYDROGEN BONDING; PYRIMIDINES; QUANTUM THEORY;

EID: 84864754087     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3050274     Document Type: Article

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