Table 2. ZPEs, Relative Energies [ΔE and Δ(E + ZPE)], Relative Enthalpies (ΔH at 298 K), and Relative Gibbs Free Energies (ΔG at 298 K) for the CH3CH2OH + •OH Reaction in the Presence of One Water Moleculea,b.
| compounds | ZPE | ΔE | Δ(E + ZPE) | ΔH298K | ΔG298K |
|---|---|---|---|---|---|
| CH3CH2OH + •OH + H2O | 71.1 | 0.0 | 0.0 | 0.0 | 0.0 |
| •OH···H2O + CH3CH2OH | 73.1 | –5.9 | –3.9 | –2.5 | 3.4 |
| CH3CH2OH···H2O + •OH | 72.6 | –5.3 | –3.7 | –2.2 | 4.1 |
| H2O···CH3CH2OH + •OH | 73.0 | –6.3 | –4.4 | –2.7 | 4.2 |
| CR-a1-W | 75.2 | –14.8 | –10.7 | –7.5 | 8.6 |
| TS-a1-W | 72.1 | –6.7 | –5.7 | –6.3 | 11.9 |
| CP-a1-W | 74.4 | –31.1 | –27.8 | –25.1 | –9.8 |
| CR-a2-W | 75.5 | –16.2 | –11.8 | –8.6 | 7.5 |
| TS-a2-W | 72.7 | –8.1 | –6.5 | –6.8 | 11.9 |
| CP-a2-W | 74.5 | –31.3 | –28.0 | –25.2 | –9.9 |
| Pro-a + 2H2O | 69.9 | –14.7 | –16.0 | –16.8 | –18.1 |
| CR-b-W | 75.5 | –16.3 | –11.9 | –8.7 | 7.5 |
| TS-b-W | 71.9 | –4.6 | –3.8 | –4.4 | 13.0 |
| CP-b-W | 74.4 | –26.2 | –22.9 | –20.2 | –5.2 |
| Pro-b + 2H2O | 69.6 | –12.1 | –13.6 | –14.8 | –16.0 |
| CR-c1-W | 75.1 | –14.9 | –10.9 | –7.7 | 6.9 |
| TS-c1-W | 72.2 | –10.0 | –8.9 | –9.3 | 8.6 |
| CP-c1-W | 75.0 | –38.9 | –35.1 | –31.8 | –16.3 |
| CR-c2-W | 75.4 | –16.3 | –12.0 | –8.8 | 7.3 |
| TS-c2-W | 73.6 | –10.7 | –8.2 | –7.3 | 10.7 |
| CP-c2-W | 75.1 | –38.6 | –34.6 | –31.4 | –15.2 |
| Pro-c + 2H2O | 70.4 | –22.0 | –22.7 | –23.1 | –24.2 |
a
All units are kcal mol–1.
b
ZPE, the H and G corrections are calculated at the BH&HLYP/aug-cc-pVTZ level of theory. The electronic energy values are obtained at the CCSD(T)/aug-cc-pVTZ//BH&HLYP/aug-cc-pVTZ level of theory.