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Table A.1
Relative energies with respect to the separated reactants of the bimolecular hydrogen addition reactions for the propenal molecule without vibrational ZPE.
| Method | CCSD(T)-F12/VTZ-F12 | MPWB1K/def2-TZVP |
|---|---|---|
| TS C1 | 25.7 | 25.5 |
| TS C2 | 14.4 | 16.3 |
| TS C3 | 6.0 | 6.8 |
| TS O | 33.7 | 32.3 |
| PS C1 | –74.6 | –90.8 |
| PS C2 | –148.8 | –152.8 |
| PS C3 | –199.1 | –212.4 |
| PS O | –176.9 | –189.2 |
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