Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Reaction energy profiles for Model-1, with acetonitrile as an axial ligand and 2,6-lutidine as catalyst, (a) in the gas phase, and (b) in acetonitrile, at the B3LYP/B2 level, with geometries optimized at the B3LYP/B1 level. ZPE at the B3LYP/B1 level, in either the gas phase or solution phase, was included. The values in parentheses indicate the relative energies obtained at the B3LYP/B1 level without ZPE correction.
