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. 2006 Mar 14;34(5):1501–1511. doi: 10.1093/nar/gkl026

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© The Author 2006. Published by Oxford University Press. All rights reserved

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Molecular orbitals and transition energies for A(-H)• in dAdo. MOs were computed by DFT [6-31G(d), B3LYP], transition energies by TDDFT. The SOMO shows the expected MO for A(-H)• with the hole localized on the adenine base. A number of inner shell MOs which dominate transitions are shown and are visualized via Gaussview. Excitation from inner MOs shown to the SOMO would in a number of cases transfer a significant portion of the hole from the adenine base to the sugar ring. The SOMO to LUMO transition is at higher energies (4.2 eV) (Table 3).