CCL: Correction on single-point energies
- From: "Ivan Franzoni"
- Subject: CCL: Correction on single-point energies
- Date: Wed, 14 Jun 2017 11:35:35 -0400
Sent to CCL by: "Ivan Franzoni" [ivan.franzoni * utoronto.ca]
I am computing the energy of a transition-metal catalyzed organic reaction.
I optimized all the intermediates and transition states in gas-phase at the
BP86/6-31G**/LANL2DZ level of theory and performed frequency analysis to
confirm the nature of all stationary points. I next run single point
calculations in toluene at the M06L/6-311G**/SDDALL level of theory and
also repeated a new frequency analysis.
I saw that someone uses energy and zero-point, enthalpies and free energies
corrections from the SP calculation in solvent. In other cases someone uses
the total energy obtained in solvent and add the correction previously
obtained in gas-phase (so no frequency analysis on the single point
Can anyone comment of these different approaches and maybe suggest which
one is the best?