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Table 3 Electrodonating ( ω − ) and electroaccepting ( ω + ) powers and net electrophilicity Δ 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

ω −

3.9637

4.5712

4.0026

4.0609

ω +

0.7035

1.5061

0.4035

0.1443

Δω±

4.6672

6.0773

4.4061

4.2052

ω −

6.2176

4.6892

5.5882

5.9398

ω +

1.2124

0.8419

1.0511

1.0500

Δω±

7.4300

5.5311

6.6393

6.9898

  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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