. Author manuscript; available in PMC: 2013 Mar 29.

Published in final edited form as: J Chem Theory Comput. 2012 Mar 29;8(10):3574–3585. doi: 10.1021/ct2009329

Table 2.

Calculated off-diagonal elements (H_rp) at the TS structures. The solutions results represent the average values obtained from all five snapshots of the 0.5 ns long simulations (see also SI)^a.

Moiety	Gas phase				Solution
Moiety	H_rp	E_g	ε_r	εp	H_rp	E_g	ε_r	ε_p
[Cl^··CH₃^··Cl]⁻	18.6	0	18.6	18.6	17.4	−78.7	−60.0	−62.2
[Cl^··CH₃^··Cl]⁻+H₂O(A)	17.8	0	15.8	20.2	16.8	−79.7	−65.4	−59.6
[Cl^··CH₃^··Cl]⁻+H₂O(B)	18.2	0	21.1	15.8	17.4	−79.7	−57.9	−65.4
[Cl^··CH₃^··Cl]⁻+H₂O(C)	18.2	0	21.1	15.7	17.4	−80.7	−57.9	−65.3
[CN^··CH₃^··Cl]⁻	16.3	0	17.9	14.9	15.6	−80.8	−76.7	−82.9
[CCl₃COO^··CH₃^··Cl]⁻	16.5	0	15.6	17.5	15.5	−77.2	−57.9	−51.5
[CH₂ClCOO^··CH₃^··Cl]⁻	16.1	0	18.2	14.3	15.1	−79.4	−69.2	−67.8
[CH₃COO^··CH₃^··Cl]⁻	15.7	0	21	11.8	15.3	−80.1	−77.6	−86.8
[CHCl₂COO^··CH₃^··Cl]⁻	16.3	0	16.6	16	15.2	−79.2	−65.3	−59.7
[F^··CH₃^··Cl]⁻	15.4	0	13.8	17.1	16.7	−85.8	−69.8	−67.6
[HCOO^··CH₃^··Cl]⁻	15.8	0	20	12.5	14.6	−81.0	−81.8	−93.4
[NH₃^··CH₃^··Cl]⁻	17.2	0	10.4	28.3	16.2	−74.4	−3.4	−21.3
[OCl^··CH₃^··Cl]⁻	17.4	0	30.9	9.8	18.3	−75.2	−77.6	−83.0

[Cl^··CH₂F^··Cl]⁻	13.6	0	13.8	13.6	12.1	−74.0	−66.2	−67.5
[CN^··CH₂F^··Cl]⁻	8.4	0	19.7	3.5
[OCl^··CH₂F^··Cl]⁻	13.9	0	25.2	7.7	13.4	−74.4	−55.7	−67.9
[CH₃COO^··CH₂F^··Cl]⁻	11.4	0	16.3	7.9	10.9	−70.9	−74.2	−81.1
[CH₂ClCOO^··CH₂F^··Cl]⁻	11.7	0	14.1	9.8	10.8	−77.6	−72.3	−73.9
[CHCl₂COO^··CH₂F^··Cl]⁻	12.0	0	12.8	11.2	10.8	−77.3	−69.1	−66.4
[HCOO^··CH₂F^··Cl]⁻	11.5	0	15.5	8.5	10.5	−77.4	−42.5	−50.5

Energies in kcal/mol. Note that the ground state and diabatic state energies are shifted for each system separately, by the reference energy of E_g for the gas phase transition state structure (See SI).