Table 1.

Empirical and HF/6-31G* water interaction energies and geometries for DMA ^a.

	HF/6-31G*		Empirical b
Interaction	Emin	Rmin	Emin	Rmin
(a) O2A–Hw	−11.4	1.87	−11.64	1.88
(b) OSA–Hw	−4.77	2.35	−5.03	2.34
(c) As–Owc	−7.76	4.05	8.24	3.86
(d) As–Owd	−13.29	3.48	−12.83	3.50

^aEnergies in kcal/mol and distances in Å. R_min is the water-DMA distance indicated by the dashed line shown in Figure 7;

^bEmpirical values were obtained from using the CHARMM36 optimized gas phase geometry;

^cInteraction (c) has the plane of the water molecule perpendicular to plane of the O=As=O atoms;

^dInteraction (d) has the plane of the water molecule in the same plane as the O=As=O atoms.