Planar vs non-planar structure of gaseous catechol in the S0 state: An ab initio study

Journal of Molecular Structure: THEOCHEM

Volumn 682, Issue 1-3, 2004, Pages 235-240

  Parra, Rubén D ^a   Calderón, Camilo E ^a  

^a DEPAUL UNIVERSITY   (United States)

Author keywords

Ab initio; Basis set effects; Catechol; Correlation effects

Indexed keywords

CATECHOL;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; GAS; GEOMETRY; HYDROGEN BOND; MATHEMATICAL MODEL; SOLID STATE; THEORETICAL MODEL;

EID: 4344563269     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.06.006     Document Type: Article

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