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We performed a constraint geometry optimization by fixing the S atoms of the dithiol to a distance of 5.99 while relaxing the coordinates of the other atoms. The calculations were performed using density functional theory at the B3LYP level. The split valence basis set 6-31G, augmented with polarization and diffuse functions, 6-31+G(d,p), was employed. The Gaussian 03 package was used for these calculations Gaussian, Inc., Pittsburgh, PA
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