Research Article
Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier
Table 1
The rate constants and tunneling factors.
| | Reactant | Functional | | | | | | | (cm3/molec/s) | kJ/mol | (cm3/molec/s) |
| | BD + ET | B3LYP | 5.52 × 10−34 | 151.66 | 5.40 × 10−34 | −544.36 | 1.29 | | B97X-D | 4.46 × 10−32 | 138.01 | 6.94 × 10−32 | −613.41 | 1.37 | | BD + AM | B3LYP | 4.37 × 10−35 | 167.16 | 4.69 × 10−35 | −540.58 | 1.28 | | B97X-D | 3.60 × 10−33 | 146.69 | 4.23 × 10−33 | −612.82 | 1.36 | | BD + MA | B3LYP | 2.70 × 10−31 | 137.97 | 2.51 × 10−31 | −475.59 | 1.22 | | B97X-D | 2.62 × 10−27 | 109.43 | 1.28 × 10−26 | −543.45 | 1.29 | | BD + AME | B3LYP | 1.76 × 10−35 | 162.37 | 1.44 × 10−35 | −534.06 | 1.28 | | B97X-D | 1.81 × 10−32 | 143.03 | 2.07 × 10−32 | −594.03 | 1.34 |
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