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Table 1 HOMO and LUMO orbital energies (in eV), ionization potentials I and electron affinities A (in eV), and global electronegativity χ , total hardness η , and global electrophilicity ω of Naringenin calculated with the M06, M06L, M06-2X and M06-HF density functionals and the MIDIY basis set

From: A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

Property

M06

M06L

M06-2X

M06-HF

HOMO

-5.9155

-4.7242

-7.3281

-9.2653

LUMO

-0.6052

-1.4060

0.1298

1.4321

χ

3.2604

3.0651

3.5992

3.9166

η

2.6552

1.6591

3.7290

5.3487

ω

2.0018

2.8313

1.7370

1.4339

I

7.4000

6.9619

8.1214

8.8799

A

0.9393

0.7328

0.9528

0.8997

χ

4.1697

3.8474

4.5371

4.8898

η

3.2304

3.1146

3.5843

3.9901

ω

2.6911

2.3763

2.8716

2.9962

  1. The upper part of the table shows the results derived assuming the validity of Koopmans’ theorem and the lower part shows the results derived from the calculated vertical I and A.
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BMC Chemistry

ISSN: 2661-801X

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