Open Access
Table E.2
Features of the transition states studied in this work. Units are the usual for a GAUSSIAN16 output: frequencies in cm−1, IR intensities in KM/Mole, reduced masses in AMU and force constants in mDyne/Å. At UBHandHLYP-D3(BJ)/6-31+G(d,p) level.
| reaction I | reaction II | |||||||
|---|---|---|---|---|---|---|---|---|
| iν | red mass | F ctn | IR int | iν | red mass | F ctn | IR int | |
| CH3 + HCO | 91.0685 | 4.7645 | 0.0233 | 0.5366 | 168.6488 | 1.8100 | 0.0303 | 16.6868 |
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