Table A3.

Root-mean-square deviations (RMSD) for hydrogen bond binding energies ($E_{\mathrm{HB}}$ in kcal/mol), distances ($r_{\mathrm{HB}}$ in Å), and angles (${\varphi }_{\mathrm{HB}}$ in degrees) between the pure B3LYP reference and the B3LYP/TIP3P calculations.

RMSD (EHB)	RMSD (rHB)	RMSD (φHB)
0.77	0.121	3.7