δ (ppm) | EXP (ppm) [22] | B3LYP | M05-2X | ||
X | Δx | x | Δx | ||
C10C11 C11C13 | 1.39 1.39 | 1.40 1.39 | 0.01 0.00 | 1.39 1.39 | 0.01 0.00 |
C13C16 | 1.39 | 1.39 | 0.00 | 1.39 | 0.00 |
C15C16 | 1.47 | 1.40 | 0.07 | 1.39 | 0.08 |
C15C12 | 1.39 | 1.39 | 0.00 | 1.39 | 0.00 |
C12C10 | 1.38 | 1.39 | 0.01 | 1.39 | 0.01 |
C12O30 | 1.50 | 1.51 | 0.01 | 1.50 | 0.00 |
C10C8 | 1.39 | 1.36 | 0.03 | 1.36 | 0.03 |
C8O9 C8N6 | 1.22 1.36 | 1.21 1.39 | 0.01 0.03 | 1.21 1.38 | 0.01 0.03 |
N6N5 | 1.39 | 1.35 | 0.04 | 1.35 | 0.04 |