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(a) QM (B3LYP/6–31G*) vs original ReaxFF force field results for the Claisen rearrangement of chair-like and boat-like structures. (b) QM (B3LYP/6–31G*) vs trained ReaxFF force field results for the Claisen rearrangement of chair-like and boat-like structures. The energies are with respect to the completely open AVE geometry optimized energy as the reference.
