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. Author manuscript; available in PMC: 2013 Mar 21.
Published in final edited form as: J Chem Theory Comput. 2012 Sep 27;8(12):5035–5051. doi: 10.1021/ct3006248

Fig. 21.

Fig. 21

SB-3CT ring opening approximate transition states from NEB calculationsand different force constant k in kcal•mol−1• Å−2. A. Three calculations using mass-weighted RMSD. B. Three calculations using combination of mass and additional weighting factor (See text for details). In both figures: yellow: k=10; green: k=100; blue: k=1000; violet: the estimated TS; gray: the TS obtained from ONIOM calculation in the previous study.76