. 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 3.

Computed Coupling Energy V₁₂ and Residue Correlation-Resonance ΔE_rcr Energy (kcal/mol) at the Transition State for the Nucleophilic Substitution Reactions

	ΔE_rcr(2)^a	ΔE_rcr(3)^a	V₁₂	Δ(ΔE_rcr)^b
[Cl⁻ + CH₃Cl]	11.4	4.4	20.7	7.0
[F⁻ + CH₃Cl]	10.5	3.2	20.2	7.3
[HO⁻ + CH₃F]	13.8	5.3	23.2	8.5

The number in parentheses indicates the number of configurations used in VBDFT calculations.

Δ(ΔE_rcr) = ΔE_rcr(2) − ΔE_rcr(3).