Table 1
Reaction enthalpies (∆HR), activation energies (∆H‡), the absolute value of the imaginary frequency of vibration (Ω), and the crossover temperature (Tc) for the reactions of CH3CHO with H.
| Reaction | Label |  |
 |
Ω/Tc |
|---|---|---|---|---|
| CH3CHO + H→ CH3CO + H2 | R1 | −63.1/−55.7 | 18.5/23.9 | 1450i/332 |
| CH3CHO + H→ CH3CH2O | R2 | −60.3/−54.2 | 31.0/31.2 | 1260i/289 |
| CH3CHO + H→ CH2CHO + H2 | R3 | −32.7/−31.5 | 41.2/40.8 | 1644i/377 |
| CH3CHO + H → CH3CHOH | R4 | −101.3/−101.1 | 47.3/51.2 | 2005i/459 |
| CH3CHO + H → CH4 + HCO | R5 | −86.6 /−76.7 | 142.6/145.4 | 1597i/366 |
Notes. ∆HR in kJ mol−1, ∆H‡ in kJ mol−1, Ω in cm−1 and Tc in K. We report both the results of the model including an implicit interaction with the water matrix (labeled CPCM) and excluding it at the (U)CCSD(T)/aug-cc-pVTZ/revDSD-PBEP86(D4)/jun-cc-pV(T+d)z level.∆HR and ∆H‡ were determined from a preconverged pre-reactant complex (PRC) as ∆HR,‡ = HProd,TS − HPRC. ZPVEs were determined at the rev-DSD- PBEP86(D4)/jun-cc-pV(T+d)Z level.
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