For more information, see: A. Karton and L. Goerigk, J. Comput. Chem., 2015, 36, 622-632.
All values are in kcal/mol.
For each reaction, the relevant systems' names, the stoichiometry and the reference value are given.
The systems' names refer to the geometry files.
Negative values in the stoichiometry columns refer to reactants, positive values to products.
Example for reaction 9: -2 x (Total Energy of "1,3-Cyclopentadiene") + 1 x (Total Energy of "TS11") = 14.5
| # | Systems | Stoichiometry | Ref. | ||||
|---|---|---|---|---|---|---|---|
| 1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 |