Table 2.
Thermodynamic and kinetic descriptors in the explicitly non-assisted diglycine formation with PCM in water, MeOH, and cyclohexane using B3LYP/6–311++G (2d,2p) in (kcal mol−1): (A) without dispersion effects, (B) D3 version of Grimme dispersion with the original D3 damping function included.
| Non assisted media | Method | ΔH₀ | ΔG₀ | Ea | ΔG# |
|---|---|---|---|---|---|
| in PCM (water) | A | -10.04 | -7.6 | 29.4 | 44.38 |
| B | -10.2 | 34.58 | |||
| in PCM (MeOH) | A | -10.02 | -8.79 | 29 | 43.34 |
| B | -9.95 | 38.12 | |||
| in PCM (C6H6) | A | -7.87 | -7.46 | 26.55 | 46.4 |
| B | -7.63 | 42.88 |