Table 1. 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 Reactiona,b.
| compounds | ZPE | ΔE | Δ(E + ZPE) | ΔH298K | ΔG298K |
|---|---|---|---|---|---|
| CH3CH2OH + •OH | 57.2 | 0.0 | 0.0 | 0.0 | 0.0 |
| CR-a | 59.1 | –7.0 | –5.2 | –3.8 | 2.8 |
| TS-a | 55.8 | 2.1 | 0.6 | –1.8 | 7.3 |
| CP-a | 57.6 | –19.8 | –19.4 | –18.7 | –13.7 |
| Pro-a + H2O | 56.0 | –14.7 | –16.0 | –16.8 | –18.1 |
| CR-b | 59.0 | –6.8 | –5.1 | –3.6 | 2.9 |
| TS-b | 55.6 | 3.3 | 1.6 | –1.0 | 7.9 |
| CP-b | 57.7 | –17.4 | –16.9 | –16.3 | –11.1 |
| Pro-b + H2O | 55.7 | –12.1 | –13.6 | –14.8 | –16.0 |
| CR-c | 59.1 | –7.0 | –5.2 | –3.8 | 2.9 |
| TS-c | 55.9 | –0.5 | –1.8 | –3.8 | 4.4 |
| CP-c | 58.0 | –28.8 | –28.0 | –26.8 | –21.5 |
| Pro-c + H2O | 56.5 | –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.