Table 7.

Statistical analysis of the difference between the final MM and QM geometries, vibrational frequencies, interactions with waters and dipole moments for sulfonate anion model compounds.

	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