Parameter

Gas phase

Methanol

Chloroform

Base Acid Complex

Base Acid Complex

Base Acid Complex

HOMO (eV)

−5.547 −7.024 −5.380

−5.726 −6.888 −5.872

−0.209 −0.254 −5.733

LUMO (eV)

−0.087 −3.933 −2.528

−0.287 −3.736 −2.895

−0.009 −0.139 −2.792

ΔE (eV)

5.459 3.091 2.852

5.436 3.153 2.980

0.200 0.115 2.938

Dipole (D)

1.783 0.000 13.068

2.446 0.000 17.279

2.285 0.002 16.383

I_P (eV)

5.547 7.024 5.380

5.726 6.888 5.872

0.209 0.254 5.733

E_A (eV)

0.087 3.933 2.528

0.287 3.736 2.895

0.009 0.139 2.792

χ (eV)

2.817 5.479 3.954

3.007 5.312 4.384

0.109 0.197 4.263

μ (eV)

−2.817 −5.479 −3.954

−3.007 −5.312 −4.384

−0.109 −0.197 −4.263

η (eV)

2.730 1.546 1.425

2.720 1.576 1.489

0.100 0.058 1.471

σ (eV⁻¹)

0.366 0.647 0.702

0.368 0.635 0.672

10.00 17.241 0.680

ω

1.469 9.742 5.486

1.687 8.925 6.454

0.059 0.335 6.177