Article ID Journal Published Year Pages File Type
5391805 Chemical Physics Letters 2007 7 Pages PDF
Abstract
We report the fully relaxed geometries of two distorted T-shaped benzene dimer structures optimized at the RI-MP2/aug-cc-pVTZ level of theory. At both the extrapolated RI-MP2/aug-cc-pV(TQ)Z level and the ΔCCSD(T)/6-311+G(2df,p) approximation to the CCSD(T)/CBS limit, these configurations were found to be lower in energy than the conventionally accepted C2v T-shaped structure.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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On the T-shaped structures of the benzene dimer
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