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. Author manuscript; available in PMC: 2020 May 14.
Published in final edited form as: J Chem Theory Comput. 2019 Apr 2;15(5):3056–3065. doi: 10.1021/acs.jctc.9b00028

Figure 4:

Figure 4:

Optimized reactant (a) and product (b) QM regions for the N-tert-butyloxycarbonylation of aniline. Atoms are colored by: C-gray, O-red, N-blue, H-white, B-pink, F-cyan.