Table 1 Total and relative energies for the studied species using two methods (B3LYP and MP2) at 6-311 ++G** basis set in the gas phase and in the solution
From: Tautomerization, acidity, basicity, and stability of cyanoform: a computational study
Structure | Gas phase | Solvent | |||||||
|---|---|---|---|---|---|---|---|---|---|
MP2 | B3LYP | MP2 | B3LYP | ||||||
Et/au | kcal/mol | Et/au | kcal/mol | kcal/mol | |||||
1 | −316.40004 | 0.0 | −317.27785 | 0.000 | 0.0 | 0.0 | |||
2 | −316.37761 | Ere | 14.1 | −317.27506 | Ere | 1.8 | Ere | 13.4 | 0.7 |
TS | −316.28143 | Ea | 77.5 | −316.79868 | Ea | 68.7 | Ea | 74.4 | 68.4 |
CF− | −315.91668 | DP | 303.3 | −317.16841 | DP | 300.7 | DP | 272.7 | 262.6 |
(CFH)+ | −316.70615 | PA(H) | −46.8 | −317.54566 | PA(H) | −168.1 | PA(H) | −230.1 | −231.4 |