title: Ab initio determination of the ionization potentials of DNA and RNA nucleobases.
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.
authors.affiliation: Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, ES-46071 Valencia, Spain.
authors.forename: Daniel
authors.initials: D
authors.lastname: Roca-Sanjuán
authors.forename: Mercedes
authors.initials: M
authors.lastname: Rubio
authors.forename: Manuela
authors.initials: M
authors.lastname: Merchán
authors.forename: Luis
authors.initials: L
authors.lastname: Serrano-Andrés
mesh_terms: D000225:Adenine / Q000737:chemistry; D001482:Base Composition; D001703:Biophysics / Q000379:methods*; D002138:Calibration; D002627:Chemistry, Physical / Q000379:methods; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D007477:Ions; D010777:Photochemistry / Q000379:methods; D011789:Quantum Theory; D012313:RNA / Q000737:chemistry*; D012984:Software; D013941:Thymine / Q000737:chemistry; D014498:Uracil / Q000737:chemistry
chemical_list: D007477:Ions; D014498:Uracil; D006147:Guanine; D012313:RNA; D003596:Cytosine; D004247:DNA; D000225:Adenine; D013941:Thymine