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43.4.6 Reaction path of the HCN - HNC isomerization

The following input first optimizes the transition state, and then performs reaction path calculations in both directions. The results are plotted.

Input: hcn_isomerization.com

Output: hcn_isomerization.out

This produces the plots

Image hcn_eopt
Image hcn_dist



molpro@molpro.net
Oct 10, 2007