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

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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.

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

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title = "REKS calculations on ortho-, meta- and para-benzyne",

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",

year = "2000",

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day = "15",

doi = "10.1039/b006786p",

language = "English",

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journal = "Physical Chemistry Chemical Physics",

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T1 - REKS calculations on ortho-, meta- and para-benzyne

AU - De Visser, S. P.

AU - Filatov, M.

AU - Shaik, S.

PY - 2000/11/15

Y1 - 2000/11/15

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.

U2 - 10.1039/b006786p

DO - 10.1039/b006786p

M3 - Article

SN - 1463-9076

VL - 2

SP - 5046

EP - 5048

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 22

ER -

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

Abstract

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