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

S. P. De Visser; M. Filatov; S. Shaik

doi:10.1039/b006786p

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

S. P. De Visser^*, M. Filatov, S. Shaik

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on isomeric benzyne systems. The density functional results compare favorably with those of multi-reference CASPT2 and CASRS3 methods. In general for enthalpies of isodesmic reactions, the REKS energies are in better agreement with experiment compared with the ab initio calculations. Experimental singlet-triplet energy gaps are reproduced to within 1 kcal mol^- of experimental values.

Original language	English
Pages (from-to)	5046-5048
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	2
Issue number	22
DOIs	https://doi.org/10.1039/b006786p
State	Published - 15 Nov 2000

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10.1039/b006786p

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abstract = "Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on isomeric benzyne systems. The density functional results compare favorably with those of multi-reference CASPT2 and CASRS3 methods. In general for enthalpies of isodesmic reactions, the REKS energies are in better agreement with experiment compared with the ab initio calculations. Experimental singlet-triplet energy gaps are reproduced to within 1 kcal mol- of experimental values.",

author = "{De Visser}, {S. P.} and M. Filatov and S. Shaik",

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N2 - Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on isomeric benzyne systems. The density functional results compare favorably with those of multi-reference CASPT2 and CASRS3 methods. In general for enthalpies of isodesmic reactions, the REKS energies are in better agreement with experiment compared with the ab initio calculations. Experimental singlet-triplet energy gaps are reproduced to within 1 kcal mol- of experimental values.

AB - Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on isomeric benzyne systems. The density functional results compare favorably with those of multi-reference CASPT2 and CASRS3 methods. In general for enthalpies of isodesmic reactions, the REKS energies are in better agreement with experiment compared with the ab initio calculations. Experimental singlet-triplet energy gaps are reproduced to within 1 kcal mol- of experimental values.

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

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