Table 3. Relative Energies, including Zero-Point Contributions, Δ(E+ZPE) at 0 K, Standard Enthalpies ΔH° at 298 K, and Standard Free Energies ΔG° at 298 K Calculated at the CBS-QB3 Levels for the SOZ exo Pathway for Reactions of CH2OO with Formaldehyde, Acetaldehyde, and Propionaldehydea.
| Δ(E+ZPE) {ΔH°} [ΔG°] / kcal mol–1 |
|||
|---|---|---|---|
| HCHO | CH3CHO | C2H5CHO | |
| vdW | –7.1 {−7.5} [+2.5] | –7.8 {−7.8} [+2.3] | –8.2 {−8.1} [+2.1] |
| TSSOZ | –6.7 {−7.7} [+3.6] | –6.4 {−7.3} [+5.1] | –6.4 {−7.2} [+5.2] |
| SOZ | –51.4 {−53.2} [−40.2] | –50.9 {−52.4} [−38.5] | –50.8 {−51.6} [−37.5] |
a
All energies are reported in kcal mol–1.