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DFT calculations of binding free energies (ΔGB). Optimized geometries for the binding of LiSSH to (A) one DOL molecule, (B) one DME molecule, (C) two DME molecules, (D) N1 site, (E) O1 site, (F) Ot site, (G) N1 site and one DME molecule, (H) O1 site and one DME molecule, and (I) Ot site and one DME molecule, and corresponding binding free energies in kilocalorie per mole. Gray, white, red, blue, yellow, and purple balls represent C, H, O, N, S, and Li atoms, respectively.
