Skip to main content
. Author manuscript; available in PMC: 2010 Jan 1.
Published in final edited form as: J Chem Theory Comput. 2009 Jan 1;5(1):174–185. doi: 10.1021/ct800421y

Table 2.

Diabatic coupling scaling parameter and the relative energy shift for the diabatic state used in the EH-MOVB(2)/6-31G(d) method for the SN2 reaction between hydrosulfide and chloromethane. Energies are given in kcal/mol.

β (unitless) Δε(kcal/mol)
1.00064 0.0