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Top: Electron density differences between 3CT and 3CS states and the ground state at the ground-state geometry calculated by TD-DFT (CPCM-H2O). Bottom: spin density distributions in structurally optimized 3CT and 3CS states (DFT UKS CPCM-H2O). PBE0 and M06 functionals were used for the 3CT and 3CS calculations, respectively.
