. 2017 Oct 20;2(10):7029–7038. doi: 10.1021/acsomega.7b00907

Table 3. Energies of HOMO (E_H, au) and LUMO (E_L, au), Electronic Potential (μ, au), Chemical Hardness (η, eV), Global Electrophilicity (ω, eV), and Global Nucleophilicity (N, eV) of Reactant R1 and Intermediates 2 and 4.

	E_H (au)	E_L (au)	μ (au)	η (au)	ω (eV)	N (eV)
R1	–0.33619^a	–0.06971	–0.20295	0.26648	2.103	1.145
2	–0.29451	–0.03270	–0.16361	0.26181	1.391	2.279
4	–0.25594	–0.03500	–0.14547	0.22094	1.303	3.328

All of the data were calculated at the M06-2X-D3/6-311++G(2df, 2pd)/IEF-PCM_chloroform//M06-2X/6-31G(d, p)/IEF-PCM_chloroform level of theory.

Table 3. Energies of HOMO (EH, au) and LUMO (EL, au), Electronic Potential (μ, au), Chemical Hardness (η, eV), Global Electrophilicity (ω, eV), and Global Nucleophilicity (N, eV) of Reactant R1 and Intermediates 2 and 4.