Table 3.

Hybridization States of C4N and C6 in Reactant (R), Transition State (TS), and Product (P) Ensembles^a

atom	R	TS	P	λ
donor, C4N	2.92 ± 0.01b	2.68 ± 0.02	2.13 ± 0.02	0.30
acceptor, C6	2.04 ± 0.02	2.62 ± 0.04	2.94 ± 0.01	0.64

^aThe quantity tabulated is ($c_{\mathrm{p}}^{\mathrm{aux}}∕c_{\mathrm{s}}^{\mathrm{aux}}$)², averaged over 13 structures, each obtained by optimizing the primary subsystem of a randomly selected member of the R, TS, or P ensembles to the nearest stationary point, as explained further in ref 32.

^bThe quantity after ± is the standard deviation for the 13 structures.