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A few of the latter specify the dependence to be As °= 1- C/RDA, with the donor-acceptor distance RDA corresponding to the number of intervening nucleobases; our results are in agreement with this prediction.
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A few of the latter specify the dependence to be As °= 1- C/RDA, with the donor-acceptor distance RDA corresponding to the number of intervening nucleobases; our results are in agreement with this prediction.
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Our result obtained with the SCC-DFTB method ref 29, For validation, we evaluated λi for the ionization of a guanine molecule, with SCC-DFTB as well as on the PBE/TZVP and B3LYP/TZVP levels of DFT. The obtained values of 0.21, 0.20, and 0.26 eV, respectively, prove the acceptable performance of SCC-DFTB for the calculation of λi
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