Ortho-, meta-, and para-benzyne. A comparative CCSD(T) investigation

4 March 1994

ELSEVIER

CHEMICAL PHYSICS LETTERS

Chemical Physics Letters 2 19 ( 1993 ) 160

Addendum Ortho-, meta-, and para-benzyne. A comparative CCSD (T ) investigation ( Chem. Phys. Letters 216 (1993) 333)

E. Kraka, D. Cremer Department of Theoretical Chemisty, University of Giiteborg, Kemigdrden 3, S-412 96 Giiteborg, Sweden

Received 11 January 1994

Wenthold and Squires have recently obtained more reliable heats of formation for ortho-, meta- and para-benzyne by improved collision-induced dissociation (CID)experiments.Thenewvaluesare 107f3 (l), 123_+3 (2),and 137+3kcal/ mol (3) which differ by 3.8, 0.9, and 1.3 kcal/mol from the CCSD(T) values obtained in this work. We thank Professor Squires for sending us a preprint of their work. ***

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