Table 4.

DFT (mPW1PW91) Orbital Energies (eV)

complex	HOMO–LUMO gap	HOMO energy	LUMO energy
LCuOH	2.90	−6.6412	−3.7386
LCuSH	2.73	−6.6934	−3.9674
LCuSPh	2.59	−6.4962	−3.9016
CH3LCuOH	2.83	−6.5740	−3.7443
CH3LCuSH	2.74	−6.6817	−3.9410
CH3LCuSPh	2.61	−6.4647	−3.8562
CH3LCuF	2.43	−6.5128	−4.0871
CH3LCuCl	2.30	−6.5751	−4.2795
CH3LCuBr	2.20	−6.5430	−4.3399