Table A2.

Comparison of the hydrogen bond binding energy ($E_{\mathrm{HB}}$ in kcal/mol), distance ($r_{\mathrm{HB}}$ in Å) and angle (${\varphi }_{\mathrm{HB}}$ in degrees) as calculated with B3LYP and B3LYP/TIP3P. For the structure and nomenclature of the hydrogen bond evaluated for different organic molecules/water and amino acids/water pairs refer to Figure A1 in Appendix B.1.

Molecule	HB	B3LYP			B3LYP/TIP3P
		E HB	r HB	φ HB	E HB	r HB	φ HB
Acetic Acid	1	10.50	1.782	156.9	9.34	1.972	160.8
	2	10.50	1.979	136.0	9.34	2.198	135.0
	3	5.94	1.930	160.0	6.03	1.987	160.2
	4	3.58	2.067	153.6	3.97	2.081	153.7
Methyl Amine	1	2.68	2.188	158.7	3.20	2.175	166.3
	2	7.90	1.908	171.2	6.59	2.055	173.4
Acetone	1	6.31	1.907	164.6	6.47	1.948	164.9
Dimethyl Ether	1	5.24	1.907	175.6	5.05	1.952	166.1
Methanol	1	5.58	1.936	173.9	5.93	1.946	172.4
	2	5.96	1.898	177.3	6.04	1.932	176.8
Imidazole	1	6.50	1.953	179.2	6.77	1.964	178.5
	2	7.08	1.949	179.4	6.05	2.092	177.0
Methane	1	0.38	2.566	156.7	0.74	2.660	163.6
Glycine	1	10.50	1.776	156.6	9.29	1.959	160.3
	2	10.50	1.995	135.0	9.29	2.204	134.4
	3	6.34	1.943	156.8	7.05	2.019	156.7
	4	6.34	2.186	146.1	7.05	2.167	156.0
	5	3.26	2.045	152.2	3.80	2.101	152.9
Aspartic acid	1	6.56	2.155	135.1	7.03	2.321	134.1
	2	6.56	2.563	111.2	7.03	2.820	108.1
	3	5.66	2.178	149.1	6.70	2.167	148.8
	4	5.66	2.477	126.0	6.70	2.479	126.2
	5	7.29	1.893	159.9	7.26	1.968	159.8