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. Author manuscript; available in PMC: 2023 Nov 14.
Published in final edited form as: J Chem Theory Comput. 2023 Jan 25;19(3):924–941. doi: 10.1021/acs.jctc.2c01048

Figure A1.

Figure A1.

Several examples of singular and nonsingular molecules in the context of parameterization of the pGM-perm model. The upper panel shows examples of singular molecules, and the lower panel shows examples of nonsingular molecules. In the left column, the singular carbon atom of the carbon dioxide (CO2) molecule has two covalent bonds; in the middle column, the singular carbon atom of the ethene molecule has three covalent bonds; and in the right column, the singular carbon atom of the methane molecule has four covalent bonds.