Table 2. Energies of the HOMO and LUMO boundary orbitals in atomic units, molecules 1a, 1b, 2a and 2b, calculated at the B3LYP/6-31G(d, p) level

From

Cycloreversion of 4H-1,3-Thiazines and Selenazines Analogous: Theoretical Study by The Density Functional Theory (DFT) Method

Affoué Lucie Bédé, Soleymane Koné, Mawa Koné, Amon Benjamine Assoma, Kicho Denis Yapo, Boka Robert N’Guessan, El Hadji Sawaliho Bamba, Thomas Yao N’Guessan

Journal of Materials Physics and Chemistry. 2018, 6(1), 23-28 doi:10.12691/jmpc-6-1-4