CCL: Correction on single-point energies



 Sent to CCL by: "Ivan  Franzoni" [ivan.franzoni * utoronto.ca]
 Hello!
 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
 calculation).
 Can anyone comment of these different approaches and maybe suggest which
 one is the best?
 Thank you,
 Ivan Franzoni
 UofT