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The gas-phase structures were reoptimized using the pseudospectral implementation in Jaguar 4.0 [33]. These optimized structures are slightly different than those obtained from GAUSSIAN 98 [17]. For a discussion of accuracy tests and performance characteristics of the DFT methodology used in Jaguar, see Friesner, R. A.; Murphy, R. B.; Beachy, M. D.; Ringnalda, M. N.; Pollard, W T; Dunietz, B. D.; Cao, Y. J. Phys. Chem. 1999, 103, 1913.
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