Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions
Abstract
- Publication:
-
Journal of Physical Chemistry A
- Pub Date:
- October 2005
- DOI:
- 10.1021/jp052504v
- Bibcode:
- 2005JPCA..109.9542E