Table 1
Energetics (in kJ mol−1) of the gas-phase formation of glycolaldehyde.
| Step (1) | Step (2) | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Energy barrier | Reaction energy | Reaction energy | |||||||
| DFT geom.(a) | DFT(b) | SP(c) | err.(d) | DFT(b) | SP(c) | err.(d) | DFT(b) | SP(c) | err.(d) |
| B3LYP-D3(BJ) | 2.0 | 12.9 | 84% | −29.8 | −20.9 | 43% | −441.9 | −472.8 | 7% |
| BHLYP-D3(BJ) | 13.1 | 14.3 | 9% | −48.4 | −25.3 | 91% | −439.8 | −469.3 | 6% |
| M062X-D3 | 5.8 | 13.0 | 55% | −33.9 | −25.3 | 34% | −463.9 | −469.7 | 1% |
| ωB97M-V | 7.1 | 14.1 | 50% | −35.1 | −24.3 | 44% | −459.2 | −469.6 | 2% |
| ωB97X-D3(BJ) | 6.6 | 13.8 | 52% | −38.5 | −24.2 | 59% | −452.0 | −469.6 | 4% |
Notes. A visual representation of these data is available in Fig. A.1. (a)“DFT geom.” indicates the DFT level at which the geometries were optimized. In all cases, the ma-def2-TZVP basis set was employed. (b)“DFT” indicates that the energy was evaluated at the same level as the “DFT geom.”. (c)“SP” refers to single-point CCSD(T)-F12/cc-pVTZ-F12 energy evaluations on top of the “DFT geom.”. (d)“err.” denotes the absolute relative deviation of “DFT” with respect to “SP”.
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