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. 2019 Apr 22;4(4):7265–7284. doi: 10.1021/acsomega.8b03500

Figure 10.

Figure 10

Gas-phase excitation energies of the Q-bands of the model complexes calculated using the sTD-DFT method by using the CAM-B3LYP functional with various double-ζ basis sets. The geometries of the complexes were optimized in the gas phase at the BP86/def2-SVP level of theory.