We additionally calculate 𝑘 liq using experimental 𝑘 gas data and the solvation parameters computed from ab initio methods to test whether our proposed method can yield accurate predictions without using any experimental 𝑘 liq data. The solvation parameters, ΔΔ𝐺 ‡ solv (298 K) and ΔΔ𝐻 ‡ solv (298 K), are calculated based on the computational approach described in Ref. ; the geometries of reactants and TS are optimized at the 𝜔B97XD/def2-TZVP level of theory using Gaussian16 , followed by the single-point COSMO-RS calculations at the BP-TZVPD-FINE level . The COSMO-RS calculations are performed using TURBOMOLE 7.5 and COSMOtherm (release 2021) . Temperature-dependent ΔΔ𝐺 ‡ solv values are then calculated using the computed ΔΔ𝐺 ‡ solv (298 K) and ΔΔ𝐻 ‡ solv (298 K) and combined with experimental 𝑘 gas data to obtain 𝑘 liq using eq 4.