Table 7.
. Statistical analysis of the internal geometries and the vibrational frequencies for all model compounds parametrized as part of the present study. Average Deviation (AD), Root Mean Square Deviation (RMSD) and Absolute Deviation (AAD) are presented. Only the vibrational frequencies lower than 2700 cm−1 were considered.
| data points | AD | RMSD | AAD | |
|---|---|---|---|---|
| Bond lengths (A) | 899 | −0.0003 | 0.016 | 0.012 |
| Valence angles (deg) | 1420 | −0.0945163 | 1.50627 | 1.07109 |
| Dihedrals (deg) | 137 | −1.0 | 7.3 | 3.5 |
| Vibrational frequencies | 2619 | 3.6% | 19.7% | 6.4% |