Compound

TE au

Ip eV

Ea eV

Dip. Mom. D

S-IBF

−656.5408

6.6837

0.8879

2.2182

R-IBF

−656.5419

6.6766

0.9048

1.4383

2-PPA

−499.3220

7.0146

0.9633

1.9947

3-PPA

−499.3209

6.8812

0.8768

1.8931

Cu(IBF)2

−2952.01917046

6.53509

1.38397

1.6296

Zn(IBF)2

−3090.86733452

6.494817

2.479230

1.4591