Table 1.

Rate constants^f for the two proton transfer reactions catalyzed by KSI.

Rate constantsa	Experimentalb	kTSTc	kTST with QCPd	ktote
k1	1.7 × 105	1.7 × 105	1.3 × 106	3.6 × 105
k−1	5.6 × 105	5.6 × 105	4.3 × 106	1.2 × 106
k2	2.1 × 105	2.1 × 105	1.8 × 106	4.6 × 105
k−2	40	40	343.2	89.2

^aThe EVB parameters used in all calculations for this table were V₁₂ = 102.6 kcal/mol and Δ = 3.8 kcal/mol for the first step and V₁₂ = 98.2 kcal/mol and Δ = −14.45 kcal/mol for the second step.

^bThe experimental rate constants were obtained from Ref. (2, 33).

^ck_TST was calculated with Eq. (4).

^dThe QCP method includes the nuclear quantum effects of the transferring H.

^ek_tot was calculated with Eq. (3) and includes nuclear quantum effects and barrier recrossings.

^fRate constants given in s⁻¹.