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Figure 4 | Journal of Cheminformatics

Figure 4

From: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Figure 4

The structures of 1 ((4-chloro-2-hydroxymethyl-phenoxy)-acetic acid) and 2 (2-(4-chloro-benzyl)-5-isopropyl-1-[1, 2, 4]triazol-1-ylmethyl-cyclopentanol) optimized at B3LYP/6-31G* level of theory with PCM solvation model. Carbon, hydrogen, nitrogen, oxygen, and chloride atoms are indicated in black, gray, blue, red, and green, respectively. Each dotted line indicates a hydrogen bond. Hydrogen atoms attached to carbons are omitted for visual clarity.

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