Dear all,

We have tried to investigate the protonation energies of Adenine with ADF and
encountered a small, but yet annoying problem. We have obtained values, that
are about 280 kcal/mole higher than results in G98 and gas phase
measurements. These two are in line.
My question is, how do I calculate the protonation energy properly?

F.Glahe

--
****
WWW   http://www.chemie.uni-dortmund.de/groups/lippert/
MAIL  uch480_at_pop.uni-dortmund.de
TEL   +49 231 755 3747
FAX   +49 231 755 3797
****