Molecules | B3LYP/6-311G (d, p) | |||||||
EHOMO | ELUMO | Gap | χ | η | S | ω | μ | |
M2 | −0.21 | −0.06 | 0.15 | 0.13 | 0.08 | 6.25 | 0.11 | 3.77 |
N2 | −0.22 | −0.05 | 0.17 | 0.13 | 0.09 | 5.56 | 0.09 | 4.81 |
N1 | −0.22 | −0.06 | 0.16 | 0.14 | 0.08 | 6.25 | 0.12 | 4.68 |
M1 | −0.22 | −0.06 | 0.16 | 0.14 | 0.08 | 6.25 | 0.12 | 4.94 |
| M05-2X/6-311G (d, p) | |||||||
Molecules | EHOMO | ELUMO | Gap | χ | η | S | ω | μ |
M2 | −0.28 | −0.02 | 0.26 | 0.15 | 0.13 | 3.85 | 0.09 | 4.12 |
N2 | −0.27 | −0.01 | 0.26 | 0.14 | 0.13 | 3.85 | 0.08 | 5.17 |
N1 | −0.27 | −0.02 | 0.25 | 0.15 | 0.13 | 3.85 | 0.09 | 4.96 |
M1 | −0.27 | −0.02 | 0.25 | 0.15 | 0.13 | 3.85 | 0.09 | 5.23 |