. Author manuscript; available in PMC: 2008 Aug 17.

Published in final edited form as: J Am Chem Soc. 2007 Feb 28;129(11):3135–3147. doi: 10.1021/ja0654074

Table 7.

Detailed breakdown of the B3LYP-LOC calculation based on the B3LYP free energies obtained using a big basis set with diffuse functions on atoms of dioxygen.^f

Model	H_Red	H_Superoxo (11)	H_Superoxo (3) (red)	H_Superoxo (3) (1/2,1/2)	H_Superoxo (3) (superoxo)	H_Superoxo (1)	H_Peroxo Aμ-1,2 (1)	H_Peroxo μη²,η²(1)	H_Q (1)
ΔG(B3LYP)	0	2.74	−1.29	−1.29	−1.29	6.49	−6.36	−9.19	−8.43

AT	2×1.0	2×1.0	2×1.0	1.0+1.4	1.0+1.8	1.0+1.8	2×1.8	2×1.8	2×1.0
BOND	−1.0	−1.0	−1.0	−0.5+-0.75	−0.5+-1.0	−0.5+-1.0	−2.0	−2.0	0.0
EBSC	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0
RAD	2×1.7	2×1.7	2×1.7	1.7+0.85	1.7	1.7	0.0	0.0	0.0
CT	0.0	0.0	0.0	−2.25	−4.5	−4.5	2×−4.5	2×−4.5	4×−4.5

TOT Corrections	4.4	4.4	4.4	1.45	−1.5	−1.5	−7.4	−7.4	−16

ΔG(B3LYP-LOC)	0	2.74	−1.29	−4.24	−7.19	0.59	−18.16	−20.99	−28.83