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Given the large size of the systems modeled, we focused on investigating the structural features using the local (no Hartree-Fock exchange) M06L functional, and relative electronic energies by using the M06-2X functional
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We expect that the predicted large energy difference between both co-conformations will be significantly reduced by entropic factors. Calculating entropic corrections are not practical given the large size of the system and the currently available technology
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We expect that the predicted large energy difference between both co-conformations will be significantly reduced by entropic factors. Calculating entropic corrections are not practical given the large size of the system and the currently available technology.
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