CCL: basis set to calculate proton affinity
- From: Goedele Roos <groos[]vub.ac.be>
- Subject: CCL: basis set to calculate proton affinity
- Date: Tue, 16 May 2006 08:40:27 +0200 (CEST)
Sent to CCL by: Goedele Roos [groos[]vub.ac.be]
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.
Goedele
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