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Benzyne thermochemistry: a benchmark ab initio study
- Source :
- Journal of Physical Chemistry A. Dec 2, 1999, Vol. 103 Issue 48, p9913, 8 p.
- Publication Year :
- 1999
-
Abstract
- A number of different theoretical methods, along with extended basis sets, have been used to analyze the thermochemistry of the benzynes. It was shown that multireference second order perturbation theory correctly reproduces the singlet-triplet energy splittings of the benzynes.
Details
- ISSN :
- 10895639
- Volume :
- 103
- Issue :
- 48
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.62762704