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

Figure 14.

Figure 14

Durations observed for the CIS module of the gas-phase TD-DFT, TDA, sTD-DFT, and sTDA calculations performed for the Zn[(β-MeO)8Pc] model complex optimized in the gas phase at the BP86/def2-SVP level of theory. The number of roots for TDA and TD-DFT was set to 16, while the numbers marked in blue correspond to numbers used for the sTDA and sTD-DFT calculations, which depended on the number of orbitals taken into consideration for the calculations.