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. Author manuscript; available in PMC: 2020 May 28.
Published in final edited form as: J Chem Inf Model. 2019 Feb 21;59(5):1957–1964. doi: 10.1021/acs.jcim.8b00835

Figure 2:

Figure 2:

QM torsion drive of acetic acid carboxyl dihedral angle for HF and TPSSh methods. In each case, implicit solvation with COSMO reduces the energy barrier and the relative minima energy to 5–7 kcal/mol and 2–3 kcal/mol respectively.