Taken from Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
and from Grimme, S.; Kruse, H.; Goerigk, L.; Erker, G. Angew. Chem. Int. Ed. 2010, 49, 1402-1405.
(estimated CCSD(T)/CBS); 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 4: -2 x (Total Energy of "nh2-bh2") + 1 x (Total Energy of "cbut") = -18.94
| # | Systems | Stoichiometry | Ref. | ||||
|---|---|---|---|---|---|---|---|
| 1 | nh3 | bh3 | nh3-bh3 | -1 | -1 | 1 | -31.84 |
| 2 | nh3-bh3 | nh2-bh2 | h2 | -1 | 1 | 1 | -0.06 |
| 3 | nh2-bh2 | nh-bh | h2 | -1 | 1 | 1 | 37.27 |
| 4 | nh2-bh2 | cbut | -2 | 1 | -18.94 | ||
| 5 | nh2-bh2 | bz | h2 | -3 | 1 | 3 | -48.27 |
| 6 | nh2-bh2 | ch | -3 | 1 | -45.06 | ||
| 7 | BH3PH3 | BH3 | PH3 | 1 | -1 | -1 | -24.4 |
| 8 | K_H | BH3PH3 | H2 | 1 | -1 | -1 | 40.4 |
| 9 | BF3PMe3 | BF3 | PMe3 | 1 | -1 | -1 | -14.6 |
| 10 | K_F | BF3PMe3 | H2 | 1 | -1 | -1 | 18.8 |
| 11 | BCl3PMe3 | BCl3 | PMe3 | 1 | -1 | -1 | -30.8 |
| 12 | K_Cl | BCl3PMe3 | H2 | 1 | -1 | -1 | 17.6 |