Table 1: Theoretical and experimental rate constants obtained for the reaction. is the saddle point of the quantum free energy surface. is the quantum instanton rate constant. is the rate constant of the canonical variational theory with microcanonical optimized multidimensional tunneling (CVT/μOMT) [46]. and are the experimental Arrhenius fits, [47] and [48], respectively. Unit: for rates.

T (K)

200(0.93, 1.28)3.30 (−22)2.87 (−22)3.36 (−23)
300(1.05, 1.05)7.80 (−19)5.03 (−19)8.20 (−19)1.86 (−19)
400(1.05, 1.05)6.00 (−17)4.16 (−17)5.66 (−17)1.82 (−17)
500(1.04, 1.04)9.00 (−16)6.96 (−16)8.35 (−16)3.33 (−16)
600(1.03, 1.03)5.42 (−15)5.00 (−15)5.56 (−15)2.57 (−15)
700(1.02, 1.02)2.40 (−14)2.31 (−14)1.19 (−14)
800(1.02, 1.02)7.13 (−14)6.72 (−14)7.10 (−14)4.00 (−14)
900(1.02, 1.02)1.85 (−13)1.78 (−13)1.07 (−13)
1000(1.02, 1.02)3.97 (−13)3.58 (−13)3.82 (−13)2.43 (−13)
2000(1.00, 1.00)1.52 (−11)1.70 (−11)2.31 (−11)1.96 (−11)