On the Importance of Water Molecules in the Theoretical Study of Polyphenols Reactivity toward Superoxide Anion

Table 2

Geometry of transition state.

Number of water molecules		OO bond	OH bond
0	in cam-b3lyp	1.37	1.42
	in wB97xd
1	in cam-b3lyp	1.38	1.21
		1.36	1.12
	in wb97xd	1.37	1.23
		1.40	1.09
2	in cam-b3lyp	1.37	1.33
		1.36	1.09
	in wb97xd	1.38	1.42
		1.37	1.15
3	in cam-b3lyp	1.36	1.16
		1.38	1.16
	in wb97xd	1.37	1.43
		1.37	1.37
4	in cam-b3lyp	1.37	1.06
		1.40	1.03
	in wb97xd	1.37	1.05
		1.36	1.28