Taken from H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme and J. Sponer, J. Chem. Theory Comput., 2015, 11, 4972-4991
and from (this work).
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 1: -1 x (Total Energy of "2p") + 1 x (Total Energy of "1a") = 4.87
| # | Systems | Stoichiometry | Ref. | ||
|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 |
| 2 | 2p | 1b | -1 | 1 | 2.97 |
| 3 | 2p | 1c | -1 | 1 | 8.90 |
| 4 | 2p | 1g | -1 | 1 | 2.22 |
| 5 | 2p | 1p | -1 | 1 | 2.02 |
| 6 | 2p | 2a | -1 | 1 | 3.14 |
| 7 | 2p | 5z | -1 | 1 | 0.57 |
| 8 | 2p | 6p | -1 | 1 | 3.32 |
| 9 | 2p | 7a | -1 | 1 | 7.26 |
| 10 | 2p | aa | -1 | 1 | 3.96 |
| 11 | 2p | 1e | -1 | 1 | 11.13 |
| 12 | 2p | 0a | -1 | 1 | 4.82 |
| 13 | 2p | 1f | -1 | 1 | 14.41 |
| 14 | 2p | 9a | -1 | 1 | 5.15 |
| 15 | 2p | 4b | -1 | 1 | 5.48 |
| 16 | 2p | 3a | -1 | 1 | 6.84 |
| 17 | 2p | 7p | -1 | 1 | 3.90 |
| 18 | 2p | 8d | -1 | 1 | 6.43 |
| 19 | 2p | 3d | -1 | 1 | 5.42 |
| 20 | 2p | 0b | -1 | 1 | 6.70 |
| 21 | 2p | 1m | -1 | 1 | 5.60 |
| 22 | 2p | 2h | -1 | 1 | 10.42 |
| 23 | 2p | 3b | -1 | 1 | 6.09 |