CCL: B3LYP for conformer energies (no dispersion)
- From: Jozsef Csontos <jcsontos.lists##gmail.com>
- Subject: CCL: B3LYP for conformer energies (no dispersion)
- Date: Tue, 06 Sep 2011 11:15:56 +0200
Sent to CCL by: Jozsef Csontos [jcsontos.lists{}gmail.com]
Dear List Members,
Could someone, please, give me some indications/references/benchmark
data for the performance/reliability of B3LYP in the calculation of
relative conformer energies?
In my case dispersion hardly takes part in the stabilization of the
conformers.
Thank you,
Jozsef