. Author manuscript; available in PMC: 2013 Nov 13.

Published in final edited form as: J Chem Theory Comput. 2012 Sep 12;8(11):4405–4412. doi: 10.1021/ct300613v

Table 4.

Free energies for the anion/dianion Pearson cycle (eg. $H_{2} P O_{4}^{-} \to H P O_{4}^{2 -}$ ). All energy units are given in kcal/mol. See 2 and the caption to 3 for a description of the various terms in the free energy cycle.

Energy	Phosphate	Methyl Phosphate	p-Tolyl Phosphate
1	451.2	447.5	429.4
3	8.7	8.1	9.6
5	-82.9	-90.0	-83.8
7	-252.5	-252.5	-252.5
8	9.3³⁴	8.6³⁴	8.0³⁸
4	8.6	11.0	21.8
6	-272.4	-279.3	-264.8