Table 2. Experimental and Computed J-Couplings (h1JOH···F) Obtained in CDCl3.
| molecule | exptla | MP2b | ωB97Xc | GAFFd | GAFF.MODe | ANI-2xf |
|---|---|---|---|---|---|---|
| syn-A | 6.6 | –7.6 | –16.5 | –5.6 ± 0.2 | –16.1 ± 0.2 | –19.6 ± 0.2 |
| anti-A | 1.9 | –1.1 | –7.4 | –2.6 ± 0.4 | –9.9 ± 0.6 | –13.0 ± 0.4 |
| B | 2.2 | –2.2 | –9.2 | –1.6 ± 0.1 | –10.8 ± 0.2 | –13.6 ± 0.1 |
| C | 1.7 | –1.2 | –6.6 | –1.1 ± 0.2 | –2.2 ± 0.3 | –5.8 ± 0.3 |
| D | 1.4 | –1.3 | –6.7 | –0.85 ± 0.03 | –5.4 ± 0.1 | –10.7 ± 0.3 |
| E | 3.5 | –3.2 | –11.3 | –7.7 ± 0.2 | –9.0 ± 0.2 | –5.3 ± 0.1 |
| 1.4 | –1.7 | –1.0 | –0.7 ± 0.1 | –0.6 ± 0.4 | –3.0 ± 0.3 | |
| F | 0.6 | –0.6 | –1.8 | –0.25 ± 0.03 | –0.4 ± 0.1 | –0.3 ± 0.2 |
| 0.6 | –0.7 | –2.8 | –0.9 ± 0.1 | –4.1 ± 0.2 | –7.9 ± 0.1 | |
| G | 0.4 | –0.1 | –1.1 | –0.06 ± 0.05 | –2.2 ± 0.2 | –2.7 ± 0.3 |
| 0.4 | –0.3 | –2.0 | –0.11 ± 0.02 | –2.3 ± 0.1 | –3.624 ± 0.004 | |
| H | 0.7 (q)g | –0.8 | –0.8 | –0.92 ± 0.03 | –1.46 ± 0.01 | –2.68 ± 0.04 |
| I | 0.3 (q)g | –0.4 | –1.0 | 0.39 ± 0.01 | –1.29 ± 0.01 | –1.765 ± 0.002 |
| R2 | 0.96 | 0.87 | 0.68 | 0.75 | 0.58 | |
| RMSE | 0.41 | 4.81 | 1.27 | 4.77 | 6.83 |
a
Sign not determined.
b
MP2/6-311++G(2d,p)/PCM.
c
ωB97X/6-31G*/PCM.
d
GAFF-RESP/CHCl3.
e
GAFF.MOD-RESP/CHCl3.
f
ANI-2x-RESP/CHCl3.
g
Quartet.