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. 2021 Jul 6;17(8):4913–4928. doi: 10.1021/acs.jctc.1c00406

Table 9. Arrhenius–Kooij Parameters for the H + CO Reaction.

forward/reverse ref (116) jChS CBS-CVH CBS-QB3
A (cm3 molecule–1 s–1) 2.98 × 10–11/1.37 × 1013 3.86 × 10–11/1.47 × 1013 3.87 × 10–11/1.46 × 1013 7.96 × 10–11/ 3.81 × 1013
n 1.03/1.06 1.07/1.20 1.06/1.20 1.02/1.04
E (kcal mol–1) 2.64/17.79 2.86/18.14 2.89/18.08 2.76/17.95
rms   4× 10–14/ 3.20 × 10–2 3.9 × 10–14/3.21× 10–2 1.91 × 10–14/ 2.56 × 10–2