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Fig. 3. (a) Optimized structures of enantiomeric Ag29(1,3-propanedithiolate)12 model NCs. Hydrogen atoms were omitted for clarity. (b) Simulated CD spectrum based on the R-NC model. (c) Representative HOMO and LUMO orbitals of Ag29(1,3-propanedithiolate)12(3−) (isovalue = 0.02).