Table 1.

Interaction energies (kcal/mol) and distances (Å) of pyrrolidine-water complexes in different geometries. HF/6–31G(d) interaction energies are scaled by a factor 1.16 (see “methodology”). HF interaction distances are not scaled; however, bulk phase hydrogen bonds should be roughly 0.2 Å shorter than vacuum. Results include Average Deviation (AD), Root Mean Square Deviation (RMSD) and Absolute Average Deviation (AAD).

interaction geom.	ΔE(HF)*	ΔE(CGenFF)	ΔΔE	r(HF)	r(CGenFF)	Δr
N1H…OHH	−2.86	−2.67	0.19	2.31	2.00	−0.31
N1…HOH	−7.55	−7.64	−0.09	2.07	1.90	−0.17
C2H…OHH	−0.68	−0.62	0.06	2.84	2.76	−0.08
C2H…OHH	−1.03	−0.87	0.16	2.78	2.73	−0.05
C3H…OHH	−0.93	−0.90	0.03	2.84	2.78	−0.06
C3H…OHH	−1.11	−0.85	0.26	2.85	2.79	−0.06
C4H…OHH	−0.92	−0.92	0.00	2.85	2.77	−0.08
C4H…OHH	−1.01	−0.85	0.16	2.86	2.79	−0.07
C5H…OHH	−0.62	−0.62	0.00	2.85	2.76	−0.09
C5H…OHH	−1.06	−0.87	0.19	2.78	2.73	−0.05
AD			0.10			−0.10
RMSD			0.14			0.13
AAD			0.12			0.10