Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

Table 4

Electrodonating (𝜔⁻) and electroaccepting (𝜔⁺) powers and net electrophilicity Δ𝜔^± of chlorophyll a calculated with the M06, M06L, M06-2X, and M06-HF density functionals and the MIDIY and DGDZVP basis sets. 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.

Property	M06	M06L	M06-2X	M06-HF
𝜔^−	7.4560	10.7165	6.1585	4.9450
𝜔^+	3.6125	6.8821	2.2236	0.9611
Δ𝜔^±	11.0685	17.5986	8.3821	5.9061
𝜔^−	5.2745	5.3121	3.6307	5.4474
𝜔^+	1.4547	1.5000	0.4224	1.4600
Δ𝜔^±	6.7292	6.8121	4.0531	6.9074