ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Restricted Hartree-Fock (RHF), second-order Møller-Plesset (MP2), and density functional calculations [using the Becke/Lee-Yang-Parr (B-LYP) exchange/correlation gradient-corrected functionals] employing the 6-311G(d, p) and 6-311 + + G(d, p) basis sets have been carried out to calculate isodesmic bond separation energies for reactions involving a number of representative five- and six-membered ring organic compounds. The MP2 and density functional approaches yield reasonably good energies; the density functional method agrees particularly well with experiment, exhibiting a root-mean-square error of only 2.5 kcal/mol. Ring geometries are calculated satisfactorily in all approaches but are given particularly accurately by the MP2 approach. A comparison of the B-LYP bond separation energies with several other definitions of resonance energy shows that these different approaches correlate with each other in a reasonable fashion. © 1995 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540161005
