Table 1.

Atomic charges calculated at the B3LYP/6-311G(d, p) level of theory using Brenneman’s et al. scheme for fitting atomic charges from the electrostatic potential

Charge	H−	O2	O6
1a	0.453	−0.573	−0.573
1b	0.477	−0.571	−0.611
1c	0.490	−0.589	−0.608
2a	0.406	−0.483	−0.522
2b	0.327	−0.403	−0.527
3	0.451	−0.559	−0.593
Experiment	0.40  (3)	−0.51  (5)	−0.45 (4)

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