REKS calculations on ortho-, meta- and para-benzyne

Authors
de Visser, SP Filatov, M Shaik, S
Citation
Sp. De Visser et al., REKS calculations on ortho-, meta- and para-benzyne, PHYS CHEM P, 2(22), 2000, pp. 5046-5048
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
22
Year of publication
2000
Pages
5046 - 5048
Database
ISI
SICI code
1463-9076(2000)2:22<5046:RCOOMA>2.0.ZU;2-2
Abstract
Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on isomeric benzyne systems. The density functional results comp are favorably with those of multi-reference CASPT2 and CASRS3 methods. In g eneral for enthalpies of isodesmic reactions, the REKS energies are in bett er agreement with experiment compared with the ab initio calculations. Expe rimental singlet-triplet energy gaps are reproduced to within 1 kcal mol(-1 ) of experimental values.