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. Author manuscript; available in PMC: 2010 Dec 2.
Published in final edited form as: J Chem Theory Comput. 2007 Nov 1;3(6):1987–1992. doi: 10.1021/ct7001754

Table 2.

Computed Interaction Energies (kcal/mol) and OO Distances (Å)a

PhOH---OH2 (H2O)2
Method − Δ E r(OO) − Δ E r(OO)
HF/6-31G(d) 7.35 2.901 5.62 2.971
B3LYP/6-31G(d) 9.70 2.808 7.68 2.861
HF/6-311+G(d, p) 6.24 2.940 4.83 3.000
MP2/6-311+G(d, p)b 8.13 (2.940) 5.91 (3.000)
MP2/6-311++G(2d, 2p)c 5.44 2.911
a

For A + H2O → A---H2O, ΔE = E(A---H2O) − E(A) − E(H2O)

b

Using HF/6-311+G(d, p) optimized structures.

c

Reference 19a.