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American Institute of Physics, The Journal of Chemical Physics, 8(125), p. 084302

DOI: 10.1063/1.2336217

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Ab initiodetermination of the ionization potentials of DNA and RNA nucleobases

This paper is available in a repository.
This paper is available in a repository.

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Abstract

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra.