Table 3.
Statistics for internal geometries and the related vibrational frequencies of all rigid bonded terms.
| Number of data points | ADa | AADa | RMSDa | |
|---|---|---|---|---|
| Bond lengthb (Å) | 68 | 0.001 | 0.011 | 0.015 |
| Valance angle (°) | 201 | 0.38 | 1.10 | 1.46 |
| Stiff dihedralc (°) | 108 | 0.13 | 1.40 | 2.13 |
| Improper (°) | 22 | 0.35 | 0.64 | 0.99 |
| Vibrational frequencies | 148 | 1.3% | 4.8% | 7.0% |
Geometric data based on the final parameter set.
a
AD: average deviation; AAD: absolute deviation; RMSD: root mean square deviation.
b
Including 1,3‐distance in UB terms.
c
Dihedrals about one bond were counted only once.