Computed barrier heights for H+CH2O↔CH3O↔CH2OH

The barrier heights (including zero-point effects) for H+CH2O→CH3O and CH3O→CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.