Table 1
Relative energies (referred to reactants), including zero-point corrections, in kcal mol−1, obtained at different levels of theory for the reaction between protonated hydroxylamine and cyanoacetaldehyde yielding protonated cyanoacetamide.
| Product(a) | B3LYP(b) | MP2(c) | B2PLYPD3(d) | CCSD(T)(e) |
|---|---|---|---|---|
(O-prot) CNCH2COHNH + H2O |
−90.0 | −93.6 | −90.9 | −89.8 |
(O-prot) CNCH2COHNH + H2O |
−65.0 | −67.3 | −65.6 | −64.3 |
(N-prot) CNCH2CONH + H2O |
−76.2 | −82-1 | −77.8 | −77.6 |
(N-prot) CNCH2CONH + H2O |
−51.2 | −55.8 | −52.5 | −52.1 |
Notes.
(a) The first entry refers to the NH2 OH
+ CNCH2C(O)H reaction and the second to the NH3 OH+
+ CNCH2C(O)H reaction. (b)Electronic energy calculated at the B3LYP/aug-cc-pVTZ level with the Grimme D3 dispersion factor.
(c) Electronic energy calculated at the MP2/aug-cc-pVTZ level. (d) Electronic energy calculated at the B2PLYPD3/aug-cc-pVTZ level. (e)Electronic energy calculated at the CCSD/aug-cc-pVTZ//B2PLPD3/aug-cc-pVTZ level.
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