Comp.

E1

E2

E3

E4

E5

F1

F2

F3

F4

F5

B3LYP

E_(HOMO)

−6.474

−6.355

−5.964

−5.731

−5.620

−6.410

−6.277

−5.881

−5.644

−5.533

E_(LUMO)

−3.512

−3.457

−3.345

−3.274

−3.246

−3.539

−3.486

−3.381

−3.312

−3.285

E_g

2.962

2.898

2.619

2.457

2.374

2.871

2.791

2.500

2.332

2.248

M06-2X

E_(HOMO)

−7.725

−7.599

−7.163

−6.906

−6.744

−7.644

−7.519

−7.080

−6.819

−6.661

E_(LUMO)

−2.607

−2.563

−2.479

−2.423

−2.390

−2.634

−2.591

−2.513

−2.458

−2.426

E_g

5.118

5.036

4.684

4.483

4.354

5.010

4.928

4.567

4.361

4.235

Comp.

G1

G2

G3

G4

G5

B3LYP

E_(HOMO)

−6.504

−6.376

−6.001

−5.798

−5.678

E_(LUMO)

−3.623

−3.576

−3.464

−3.397

−3.371

E_g

2.881

2.800

2.537

2.401

2.307

M06-2X

E_(HOMO)

−7.754

−7.619

−7.208

−6.941

−6.797

E_(LUMO)

−2.710

−2.671

−2.592

−2.556

−2.529

E_g

5.044

4.948

4.616

4.385

4.268