. 2023 Jul 5;8(28):25034–25047. doi: 10.1021/acsomega.3c01659

Table 2. Energies of the Selected FMOs (HOMO – 2–LUMO + 2) of DCNO and PCNP (eV) along with Their HOMO/LUMO Gaps (eV), Calculated at the B3LYP-D2/6-311+G* Level with the Implicit Effects from CH₃OH.

Table 2. Energies of the Selected FMOs (HOMO – 2–LUMO + 2) of DCNO and PCNP (eV) along with Their HOMO/LUMO Gaps (eV), Calculated at the B3LYP-D2/6-311+G* Level with the Implicit Effects from CH3OH.