Table 1
Average desorption energies (in K) of CH3CHO obtained from four (H2O)100 models.
| Model | BP86-D4 | B3LYP-D4 | PW6B95-D4 | Experiment |
|---|---|---|---|---|
| Model 1 | 3422 | 3472 | 3192 | n/a |
| Model 2 | 3724 | 3638 | 4603 | n/a |
| Model 3 | 3432 | 3600 | 3366 | n/a |
| Model 4 | 3674 | 3784 | 3425 | n/a |
| Average | 3563 | 3624 | 3646 | 3774 |
Notes. All the structures were optimised, and their vibrational frequencies were calculated at the GFN2-xTB level of theory with different methods for the calculation of the final electronic energy (see text). The experimental value is obtained considering a pre-exponential factor of v = 2.4 × 1012 s–1.
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