Figure - PMC

Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2010 Jan 1.

Published in final edited form as: J Chem Theory Comput. 2009 Jan 1;5(1):1–22. doi: 10.1021/ct800318h

FIG. 5 — Contour plots of the ground-state adiabatic potential surface in the plane of the O-C and C-Cl distances. The levels of calculation used to construct the plots are (a) B3LYP, (b) M06-2X, and (c) EVB. “RS”, “TS”, and “PS” stand for the reactant ion-molecule complex, the transition state, and the product ion-molecule complex, respectively. Note the different ordinate between parts (a) and (b). The energy units used are kcal/mol.

FIG. 5 — Contour plots of the ground-state adiabatic potential surface in the plane of the O-C and C-Cl distances. The levels of calculation used to construct the plots are (a) B3LYP, (b) M06-2X, and (c) EVB. “RS”, “TS”, and “PS” stand for the reactant ion-molecule complex, the transition state, and the product ion-molecule complex, respectively. Note the different ordinate between parts (a) and (b). The energy units used are kcal/mol.