| FAIR Data Table. Activation energies and Geoemtries for Catalytic Ullmann reaction | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Method | TSOA | TSRE | TS'RE | TS"RE | TSmet | ||||||||||
| B3LYP | 44.1 (3D) | 45.1 (3D) | 35.8 (3D) | 37.4 (3D) | 46.2 (3D) | ||||||||||
| M06-2X | 36.6 (3D) | 45.2 (3D) | 39.9 (3D) | 35.7 (3D) | 38.1 (3D) | ||||||||||
| ωB97X-D | 29.0 (3D) | 37.3 (3D) | 29.1 (3D) | 28.1 (3D) | 40.9 (3D) | ||||||||||
| M06-L | 20.7 (3D) | 29.8 (3D) | 24.8 (3D) | 20.5 (3D) | 38.4 (3D) | ||||||||||
| M11-L | 29.5 (3D) | 34.8 (3D) | 19.3 (3D) | 16.8 (3D) | 40.8 (3D) | ||||||||||
| MN15-L | 17.0 (3D) | 27.8 (3D) | 23.7 (3D) | 17.6 (3D) | 37.3 (3D) | ||||||||||
| aCalculations at the DFT level and Def2-TZVPP basis, with ΔG at 355.15K and 58.25 atm. Data repository collection DOI: 10.14469/hpc/12929 for full details of calculations. This table has DOI: 10.14469/hpc/13524. Click on activation energy hyperlink to load repository data. Click on 3D hyperlink to load 3D interactive model. | |||||||||||||||