Table 4.
X | HFb | OPLS-AA | OPLS/CM1A |
---|---|---|---|
NH2 | 2.955, 3.029 | 2.734, 2.767 | 2.759, 2.844 |
CH3 | 2.945, 3.044 | 2.734, 2.766 | 2.757, 2.851 |
OH | 2.947, 3.028 | 2.733, 2.769 | 2.760, 2.837 |
H | 2.940, 3.050 | 2.728, 2.767 | 2.754, 2.850 |
F | 2.936, 3.036 | 2.731, 2.770 | 2.751, 2.843 |
Cl | 2.926, 3.048 | 2.729, 2.770 | 2.749, 2.846 |
CF3 | 2.913, 3.056 | 2.731, 2.772 | 2.746, 2.853 |
CN | 2.904, 3.061 | 2.730, 2.759 | 2.739, 2.845 |
NO2 | 2.895, 3.068 | 2.731, 2.772 | 2.735, 2.867 |
Values x, y are for 3 and 4.
HF/6-311+G(d, p).