We also conducted calculations using the Los Alamos (LANL2DZ) basis set with effective core potentials to examine how the choice of basis set affects the spectral shape. The results revealed that both the geometric structure (Fig. ) and optical absorption spectrum (Fig. ) remain largely consistent with those obtained using other basis functions. To explore the impact on the spectral characteristics of substituting Ph3 with CH3, we performed calculations for [Pt17(CO)12(PPh3)8] 2+ using the LANL2DZ basis function, and obtained a geometric structure (Fig. ) and optical absorption spectrum (Fig. ) similar to those of [Pt17(CO)12(P(CH3)3)8] 2+ . The overall similarity in both the geometric structure and the spectral shape indicates that 1) the calculated optical absorption spectra are relatively insensitive to the choice of basis set and functional group substitution, and 2) the calculated results are in good agreement with experimental observations.