Table 7.
Data points | AD | RMSD | AAD | |
---|---|---|---|---|
Bond lengths (Å) | 30 | −0.003 | 0.026 | 0.022 |
Valence Angles (°) | 54 | 0.01 | 0.58 | 0.44 |
Dihedrals (°) | 6 | 0.0 | 0.3 | 0.2 |
Vibrational frequencies | 66 | 4.0% | 9.3% | 6.2% |
Water interaction energies (kcal/mol) | 5 | 0.05 | 0.10 | 0.07 |
Water interaction distances (Å) | 5 | −0.17 | 0.17 | 0.17 |
||μ|| | 3 | −2.0% | 7.7% | 6.1% |
μ direction (°) | 3 | 1.8 | 2.5 | 1.8 |