The ionization potentials and electron affinities of thymine, cytosine, ade
nine, guanine, and uracil were determined at density functional level using
different exchange-correlation functionals and basis sets. Results showed
that the computed ionization potentials are very close to the experimental
counterparts. The sign of adiabatic electron affinities of adenine, thymine
, and uracil is unaffected by the used level of theory while that for guani
ne and cytosine depends on both the used potential and basis set. Vertical
electron affinities are always negative in agreement with the experimental
indications. (C) 2000 John Wiley & Sons, Inc.