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. Author manuscript; available in PMC: 2020 Oct 30.
Published in final edited form as: J Am Chem Soc. 2019 Oct 16;141(43):17236–17244. doi: 10.1021/jacs.9b08109

Table 2.

Most Intense Molecular Excitation Energies Computeda for Different Cu(III) Complexesb

orbital energy (eV)
species HOMO LUMO excitation energies (eV)
1 −6.49 −3.59 2.24 (2.30)
2 −6.36 −3.72 1.78 (1.76), 2.06 (2.14), 2.80 (2.48)
3 −6.42 −3.99 1.63 (1.49), 1.90 (1.91), 2.65 (2.53)
a

TD-DFT calculations performed at PBE0-D3(BJ)/basis-III/SMD-(THF)//B3LYP-D3(BJ)/basis-I level of theory.

b

Experimental excitation energies are provided in parentheses for comparison.