I used Cl-NEB of VASP to find the transition states of the reaction between benzene and hydroxyl , and inserted 8 structures with nebmake.pl . After successful convergence, it was found that the energy of the inserted structures was lower than that of the initial state, and the energy of the inserted 8 structures gradually decreased, but was higher than that of the final state. Does this indicate that this reaction has no barrier and no transition states?
Hi Zhishan,
It could be very well that the reaction has no barrier, but I will try double-check by:
1. Making sure that all calculations converged well
2. Reducing the atomic displacement (particularly around the region where the bond breaks or forms).
3. Increasing the number of images
4. Reducing the EDIFFG to at least 0.02 eV/Angs
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