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. 2023 Mar 22;158(12):124110. doi: 10.1063/5.0139281

FIG. 1.

FIG. 1.

Relaxed 2D torsion profiles for (a) alanine dipeptide; (b) ibuprofen; and (c) ketorolac. Each molecule was computed using ωB97X/6-31G*, QDπ, AIQM1, and ANI-2x, respectively. The reference level of theory is ωB97X/6-31G*. The color bars represent the potential energy (with respect to the minimum energy) in kcal/mol.