. 2015 Sep 27;137(42):13545–13555. doi: 10.1021/jacs.5b07327

Table 1. Electronic Couplings, Semiclassical Parameters, and Vibronic Couplings Calculated with Various Methods for Open and Stacked Geometries of Phenoxyl-Phenol System.

geometry	V^el (cm^–1)	τ_p (fs)	τ_e (fs)	p = τ_p/τ_e
open	376	0.076	14.12	0.00535
stacked	5735	1.272	0.926	1.374

geometry^a	V^(full)	V^(sc)	V^(ad)	V^(na)^b
open	8.57	9.05	50.86	8.55 (8.74)
stacked	263	260	276	203 (205)

Vibronic couplings given in cm⁻¹.

The first value for V^(na) is the matrix element of the product of V^el(r_p) and the ground reactant and product proton vibrational wave functions, and the value in parentheses is obtained from eq 3 with V^el calculated at r_p = 0 (i.e., the product of V^el and the overlap integral between the ground reactant and product proton vibrational wave functions). The similarity between these two values indicates that V^el does not depend strongly on r_p.