Figure 1.
Structures investigated and their relative energies in kcal/mol: B3LYP/6-31+G(d,p) free energies in normal text; SMD(CH3OH)-mPW1PW91/6-311+G(2d,p)//B3LYP/6-31+G(d,p) energies in italics.
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.