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Table C.2
Enthalpies of reaction and activation energies calculated at M06-2X/cc-pVTZ level.
| Reaction | ΔHr (kJ/mol) | Ea(kJ/mol) |
|
|
||
| 3O + 1H2CO → 2OH + 2HCO | −60 | 1.2 |
| 3O + 1H2CO → 3OCH2O | −80 | 37 |
| 3O + 1H2CO → CH2O2 | +115 | >115 |
| 3OCH2O → 3HCOOH | −23 | 148 |
| 3OCH2O → 1OCH2O | 0 | Singlet-triplet crossing |
| 1OCH2O → 1HCOOH | −438 | 0 |
| 2OH + 2HCO → 1HCOOH | −460 | 0 |
| 1HCOOH → 1H2O + 1CO | +36 | 295 |
| 1HCOOH → 1CO2 + 1H2 | −418 | 293 |
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