Table 3.

The Laplacian of the electron density at bond critical points for all hydrogen–oxygen interactions in molecules 1a, 1b, 1c, 2a, 2b, and 3

∇2Q (eÅ−5)	H1–O2	O6–H1
1a	+3.69	−5.15
2a	n/a	−6.12
1b	−5.01	+3.72
2b	−6.13	n/a
1c	−8.45	−5.65
3	−6.34	−10.91
Experiment	−9.1  (2)	−4.5  (2)

The experimental values are included for comparison (14). The atom numbering scheme corresponds to 1a.