Table 4 FMO energies calculated using B3LYP/6–31 + G(d, p) level and B3LYP/cc-pVTZ level
MO(s) | B3LYP/6-311G(d, p) | B3LYP/cc-pVTZ | ||
|---|---|---|---|---|
E(eV) | ΔE(eV) | E(eV) | ΔE(eV) | |
HOMO |  − 6.1093 | 3.2295 |  − 6.1148 | 3.2385 |
LUMO |  − 2.8798 |  − 2.8763 | ||
HOMO − 1 | 7.6517 | 5.5062 | 7.6517 | 5.4955 |
LUMO + 1 | 2.0425 | 2.0735 | ||
HOMO − 2 | 7.6471 | 6.3701 | 7.6517 | 6.3312 |
LUMO + 2 | 1.2770 | 1.3205 | ||