Table 2. Comparison of DFT Calculated and Experimentally Determined r_s Atomic Coordinates of H₂O in 4-MT···H₂O and 5-MT···H₂O.

4-MT···H2O
	Method	a/Å	b/Å	c/Å
Hb	re(calc.)	2.426683a	0.825440	–0.006987
	rs(exp.)	2.33263(77)b	0.9330(19)	[0]c
O	re(calc.)	3.381957	0.878949	–0.162564
	rs(exp.)	3.42010(46)	0.7971(20)	[0]
Hnb	re(calc.)	3.754232	1.191681	0.659280
	rs(exp.)	3.78858(51)	1.3515(15)	0.3282(61)

5-MT···H2O
	Method	a/Å	b/Å	c/Å
Hb	re(calc.)	2.944962	0.431497	0.028953
	rs(exp.)	2.89860(58)	0.7489(23)	0.046(38)
O	re(calc.)	3.903074	0.315986	0.115239
	rs(exp.)	3.85045(41)	0.1796(87)	[0]
Hnb	re(calc.)	4.269998	0.647495	–0.701634
	rs(exp.)	4.34578(51)	0.6656(34)	–0.4576(50)

^ar_e geometries calculated at the ωB97X-D/aug-cc-pVQZ level of theory.

^bNumbers in parentheses are Costain errors for r_s results and one standard deviation in units of the last significant figure for r₀ results.

^cImaginary values obtained for r_s coordinates are indicated in square brackets and assumed to be zero.