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. Author manuscript; available in PMC: 2021 May 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 27;16(5):3221–3239. doi: 10.1021/acs.jctc.0c00057

Figure 2.

Figure 2.

Interaction energies between methylguanidinium (MGUAN) and acetate (ACET) in a) to c) and between guanidinium (GUAN) and acetate (ACET) in d) to f) using the QM (blue), Drude-2013 (red) and optimized Drude-2019 (black) model chemistries. Hydrogens (H) are white, carbons (C) are green, nitrogens (N) are blue, and oxygens (O) are red. Distances, d(x…y) Å, are measured between the interacting atom x and y, where x are H, N or C, and y is O.