. 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 3.

Parameters calculated from the quadratic fit A(ε_r − ε_p)² + B(ε_r − ε_p) + C to the diabatic states for our earlier free energy simulations of the ClCH₃ + Cl⁻ → Cl⁻ + CH₃Cl S_N2 reaction in the gas phase and in solution^¹. H_rp values reported here represent the maximum numerical value of the coupling obtained along the reaction coordinate, and in practice this corresponds to the transition state with Δε= 0.

	λ	H_rp
Gas	87.9	16.0
Solution	111.6	15.3