Table 3.

Analysis of the contributions of pairs of reactant/product vibronic states µ/ν for UQH₂ and PQH₂ systems at 296 K with parameters given in Table 2. The % Cont. is the percentage contribution from the specified pair of reactant/product vibronic states. The free energies $\mathrm{\Delta }{G}_{\mu \nu }^0$ and $\mathrm{\Delta }{G}_{\mu \nu }^{‡}$ are given in units of kcal/mol.

Quinol	Isotope	μ	ν	% Cont.	Pμ	$\mathrm{\Delta }{G}_{\mu \nu }^0$	$\mathrm{\Delta }{G}_{\mu \nu }^{‡}$	$e^{-\mathrm{\Delta }{G}_{\mu \nu }^{‡}/k_{\mathrm{B}}T}$	$S_{\mu \nu }^2$
UQH2	H	0	0	10.6	0.999992	−3.67	1.79	4.8×10−2	8.2×10−4
		0	1	88.9	0.999992	2.40	2.89	7.3×10−3	4.5×10−2
		1	2	0.43	0.000008	−0.74	0.017	9.7×10−1	1.9×10−1
	D	0	0	0.27	0.999857	−3.67	1.79	4.8×10−2	1.1×10−5
		0	1	88.8	0.999857	1.01	1.01	1.8×10−1	9.9×10−4
		1	2	10.2	0.000143	−0.53	0.056	9.1×10−1	1.6×10−1
PQH2	H	0	0	39.1	0.999997	−3.34	1.09	1.6 ×10−1	1.2×10−4
		0	1	59.6	0.999997	3.00	3.78	1.6×10−3	1.9×10−2
		1	2	1.29	0.000003	−1.15	1.2×10−4	1.00	2.4×10−1
		1	3	0.01	0.000003	1.64	1.70	5.6×10−2	4.0×10−2
	D	0	0	0.73	0.999929	−3.34	1.09	1.6×10−1	6.7×10−7
		0	1	66.1	0.999929	1.53	1.56	7.0×10−2	1.3×10−4
		1	2	25.5	0.000071	−0.22	0.18	7.3×10−1	7.1×10−2
		1	3	7.61	0.000071	1.54	1.58	6.9×10−2	2.3×10−1