On Mon, 19 Jun 2000, Frank Glahe AC-III C2-05-329 Tel.3747 wrote:

> 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.

280 kcal/mole sounds suspiciously close to the bond energy of H+
relative to the fictious spherically-and-spin-symmetric hydrogen
atom reference used by ADF. Per chance, you didn't forget to
subtract bonding energy of H+, did you? Unlike more conventional
quantum chemistry programs (like G98), it is NOT zero in ADF ...

Cheers,

/Serge.P
Received on 2000-06-21 12:41:03