CCL: basis set to calculate proton affinity

See the recent paper by Grimme, Nibbering and co-workers:

Chem. Eur. J. 2005, 11, 1251 – 1256

At least aug-cc-pVTZ is needed.

On 16/05/2006, at 10:36, Goedele Roos groos : wrote:

Sent to CCL by: Goedele Roos [groos[]]
dear all,

I was wondering which basis set in combination with the B3LYP functional will give the protonaffinity up to 1% accuracy?

Thank you in advance for help.


Drs. Goedele Roos
Dienst Algemene Chemie (ALGC)
Vrije Universiteit Brussel (VUB)
Pleinlaan 2
B-1050 Brussels
Tel: 0032-2-629 35 16
Fax: 0032-2-629 33 17
dr. Marcel Swart

ICREA researcher at
Institut de Química Computacional
Universitat de Girona

Campus Montilivi
17071 Girona
Catalunya (Spain)

T  +34-972-418359
F  +34-972-418356