TITLE

Diels-Alder reactions: An assessment of quantum chemical procedures

AUTHOR(S)
Barone, Vincenzo; Arnaud, Roger
PUB. DATE
June 1997
SOURCE
Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8727
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Computes the kinetic and thermodynamic properties for the Diels-Alder reactions of butadiene with ethylene, formaldehyde and thioformaldehyde. Quantum chemical principles included in the properties; Presence of heteroatoms; Extension of basis sets and inclusion of most of the dynamical correlation.
ACCESSION #
4283801

 

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