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The basis set used was Dunning's cc-pVDZ on the light atoms (H and F) and Stuttgart ECP with coresponding basis on the heavy atoms (Br, I, and Bi). All basis sets were obtained from ECCEBSD.
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BECKE3LYP functional as provided in Gaussian98 [16]: exchange functional from Ref. [30], correlation functional from Ref. [31] implemented as described in Ref. [32].
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http://www.emsl.pnl.gov:2080/forms/basisform.html. Extensible Computational Chemistry Environmental Basis Set Database, Version 1/02/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded funded by the U.S. Department of Energy.
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