Figure 6.
Linear transit computations performed along ϕ in the 1e– reduced state starting from an ROH-bound geometry (black) and an η2-ring geometry (red). Energies (kcal mol–1) are obtained using the DFT/COSMO (A) and DFT/SCRF (B) methods.
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.