(R) - (−) - carvone benzohydrazone | (S) - (+) - carvone benzohydrazone | ||||||
δ (ppm) | EXP (ppm) [9] | 6-311G (d, p) | δ (ppm) | EXP (ppm) [9] | 6-311G (d, p) | ||
B3LYP | M05-2X | B3LYP | M05-2X | ||||
C20 | 157.68 | 161.66 | 168.62 | C18 | 20.44 | 20.43 | 12.41 |
C2 | 33.16 | 38.01 | 28.07 | C7 | 20.45 | 24.63 | 15.68 |
C3 | 29.47 | 33.98 | 23.68 | C3 | 31.73 | 32.62 | 22.51 |
C36 | 153.99 | 161.66 | 166.87 | C2 | 29.47 | 39.04 | 29.77 |
C27 | 151.80 | 154.64 | 160.50 | C20 | 110.32 | 42.52 | 41.43 |
C24 | 147.67 | 149.86 | 158.39 | C1 | 40.10 | 45.79 | 36.65 |
C30 | 133.87 | 136.62 | 145.83 | C22 | 116.77 | 47.41 | 36.37 |
C8 | 20.45 | 20.09 | 12.59 | C26 | 33.16 | 47.88 | 38.11 |
C33 | 132.28 | 68.42 | 58.49 | C5 | 40.10. | 49.73 | 146.44 |
C10 | 40.10 | 42.93 | 32.82 | C23 | 133.87 | 51.54 | 42.09 |
C11 | 130.85 | 55.39 | 168.62 | C8 | 132.28 | 70.40 | 59.85 |
C12 | 116.77 | 47.92 | 36.53 | C25 | 119.59 | 138.30 | 39.71 |
C13 | 119.59 | 51.56 | 47.05 | C34 | 148.67 | 150.97 | 159.68 |
C15 | 117.95 | 49.61 | 41.55 | C37 | 153.99 | 151.91 | 158.44 |
C16 | 110.32 | 47.38 | 35.74 | C11 | 157.68 | 158.25 | 166.29 |
C32 | 20.44 | 20.55 | 9.14 | C30 | 161.80 | 162.41 | 167.73 |