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. Author manuscript; available in PMC: 2010 Oct 13.
Published in final edited form as: J Chem Theory Comput. 2009 Oct 13;5(10):2702–2716. doi: 10.1021/ct9002898

Table 2.

Computed Energy Components and Coupling Effects for Ion–Dipole Complexesa

complex ΔEint ΔER ΔEstat ΔEpol ΔECT ΔErcr(2) ΔErcr(3)
Cl− • CH3Cl −9.5 0.5 −5.0 −2.7 −2.3 2.2 0.5
Cl− • CH3F −8.6 0.2 −5.7 −1.7 −1.5 1.4 0.4
F− • CH3Cl −16.0 2.7 −4.7 −7.4 −6.7 5.4 1.3
F− • CH3OH −8.0 0.6 −3.2 −3.7 −1.8 1.7 0.6
HO− • CH3F −13.7 0.9 −8.0 −3.9 −2.7 2.4 0.7
a

All energies are given in kilocalories per mole.