Table 3. 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 Two Water Moleculesa,b.
| compounds | ZPE | ΔE | Δ(E + ZPE) | ΔH298K | ΔG298K |
|---|---|---|---|---|---|
| CH3CH2OH + •OH + 2H2O | 85.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| CH3CH2OH···H2O···H2O + •OH | 89.7 | –17.0 | –12.3 | –8.7 | 8.1 |
| •OH···H2O···H2O + CH3CH2OH | 90.0 | –15.5 | –10.5 | –7.2 | 8.5 |
| H2O···CH3CH2OH + •OH···H2O | 88.9 | –12.2 | –8.3 | –5.3 | 7.7 |
| CR-a1-WW | 92.0 | –28.3 | –21.3 | –16.2 | 9.7 |
| TS-a1-WW | 89.2 | –20.4 | –16.2 | –14.6 | 14.0 |
| CP-a1-WW | 91.0 | –43.4 | –37.4 | –32.7 | –8.0 |
| CR-a2-WW | 92.0 | –28.1 | –21.1 | –16.0 | 9.7 |
| TS-a2-WW | 89.2 | –19.9 | –15.6 | –14.0 | 13.9 |
| CP-a2-WW | 90.9 | –42.7 | –36.8 | –32.2 | –7.9 |
| Pro-a + 3H2O | 83.7 | –14.7 | –16.0 | –16.8 | –18.1 |
| CR-b1-WW | 92.0 | –28.2 | –21.1 | –16.0 | 9.6 |
| TS-b1-WW | 88.5 | –16.0 | –12.5 | –11.3 | 15.6 |
| CP-b1-WW | 90.7 | –35.6 | –29.9 | –25.3 | –1.4 |
| CR-b2-WW | 91.9 | –28.2 | –21.2 | –16.1 | 9.3 |
| TS1-b2-WW | 86.2 | –4.0 | –2.8 | –5.3 | 24.5 |
| IM-b2-WW | 92.0 | –28.2 | –21.1 | –16.0 | 9.6 |
| TS2-b2-WW | 88.5 | –16.0 | –12.5 | –11.3 | 15.6 |
| CP-b2-WW | 90.7 | –35.6 | –29.9 | –25.3 | –1.4 |
| Pro-b + 3H2O | 83.5 | –12.1 | –13.6 | –14.8 | –16.0 |
| CR-c1-WW | 92.0 | –28.2 | –21.1 | –16.0 | 9.6 |
| TS-c1-WW | 88.4 | –19.4 | –16.1 | –14.7 | 11.8 |
| CP-c1-WW | 91.4 | –50.5 | –44.1 | –39.0 | –14.6 |
| CR-c2-WW | 91.9 | –28.2 | –21.3 | –16.3 | 9.2 |
| TS-c2-WW | 89.3 | –23.2 | –18.9 | –17.0 | 11.0 |
| CP-c2-WW | 91.6 | –51.2 | –44.6 | –39.5 | –14.3 |
| Pro-c + 3H2O | 84.3 | –22.0 | –22.7 | –23.1 | –24.3 |
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.