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Issue 22, 2000
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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−1 of experimental values.

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Publication details

The article was received on 18 Aug 2000, accepted on 25 Sep 2000 and first published on 26 Oct 2000


Article type: Paper
DOI: 10.1039/B006786P
Citation: Phys. Chem. Chem. Phys., 2000,2, 5046-5048
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    REKS calculations on ortho-, meta- and para-benzyne

    S. P. de Visser, M. Filatov and S. Shaik, Phys. Chem. Chem. Phys., 2000, 2, 5046
    DOI: 10.1039/B006786P

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