1

2

3

M06-2X*

PBE0*

M06-2X*

PBE0*

M06-2X*

PBE0*

E_HOMO/eV

−7.723

−6.561

−7.582

−6.507

−7.784

−6.561

E_LUMO/eV

−2.413

−3.172

−1.096

−1.780

0.135

−0.156

Hardness/η

−5.068

−4.867

−4.339

−4.144

−3.824

−3.359

Dipole/D

4.836

4.820

5.713

5.789

0.210

0.201

*6-311+G(d,p)/IEFPCM(DMSO)//B3LYP/6-31+G(d,p)/IEFPCM(DMSO)