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. Author manuscript; available in PMC: 2023 Mar 2.
Published in final edited form as: J Am Chem Soc. 2022 Mar 30;144(14):6516–6531. doi: 10.1021/jacs.2c01356

Figure 9.

Figure 9.

Correlation between the calculated 1MLCT [d(yz) → π*(1)] transition energies (CPCM solvation model, THF) and the specific Hammett σ parameters using both TD-DFT (top) and CASSCF/QD-NEVPT2 (bottom) methods.