Table 6. Average Number of Hydrogen-Bonded Water to Nitrogen Atom in Closed, Transition, and Open States of NCO Molecule for DAS and Microsolvation Model^a.

	H-bonds to N
	DAS	Microsolvation
Closed state (<2.25 Å)	0.00	0.00
Transition state (2.25 ≤ 3.00 Å)	0.05	0.07
Open state (>3.00 Å)	0.78	0.59

^aClosed state: N|···C < 2.25 Å. Open state: N|···C > 3.00 Å. Transition State: 2.25 Å < N|···C < 3.00 Å. Only frames from a completed opening or closing event are included.