| Eo | E+ | E− | HOMO | LUMO |
CAM-B3LYP | −1887.46 | −1887.25 | −1887.49 | −7.46 | 0.83 |
LC-ωPBE | −1887.19 | −1886.97 | −1887.22 | −8.78 | 1.77 |
M11 | −1887.32 | −1887.09 | −1887.34 | −8.60 | 1.58 |
MN12SX | −1886.67 | −1886.44 | −1886.70 | −6.16 | −0.83 |
N12SX | −1887.50 | −1887.29 | −1887.53 | −5.88 | −0.68 |
ωB97 | −1888.09 | −1887.87 | −1888.12 | −8.66 | 1.89 |
ωB97X | −1887.93 | −1887.71 | −1887.96 | −8.47 | 1.73 |
ωB97XD | −1887.91 | −1887.59 | −1887.94 | −8.08 | 1.37 |
| SOMO | JI | JA | JHL | ΔSL |
CAM-B3LYP | −2.20 | 1.49 | 1.50 | 2.12 | 3.03 |
LC-ωPBE | −3.51 | 2.63 | 2.62 | 3.71 | 5.28 |
M11 | −3.12 | 2.41 | 2.33 | 3.36 | 4.71 |
MN12SX | −0.87 | 0.01 | 0.02 | 0.03 | 0.04 |
N12SX | −0.78 | 0.00 | 0.05 | 0.05 | 0.11 |
ωB97 | −3.30 | 2.62 | 2.57 | 3.67 | 5.19 |
ωB97X | −3.14 | 2.43 | 2.51 | 3.42 | 4.87 |
ωB97XD | −2.81 | 2.06 | 2.07 | 2.92 | 4.18 |