Table 2 The relative energies and relative free energies for the two tautomer’s using SMD and CPCM models at MP2/6-311 ++G** level of theory in water solution
From: Tautomerization, acidity, basicity, and stability of cyanoform: a computational study
Structure | SMD | CPCM | ||
|---|---|---|---|---|
Ere | ΔG | Ere | ΔG | |
1 | 0.0 | 0 | 0.0 | 0.0 |
2 | 14.6 | 26.8 | 14.1 | 26.4 |