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 |