Taken from S. Kozuch and J. M. L. Martin, J. Chem. Theory Comput., 2013, 9, 1918-1931.
and from J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2012, 8, 4285-4292.
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 "PCH_PhBr") + 1 x (Total Energy of "PCH") + 1 x (Total Energy of "PhBr") = 0.85
| # | Systems | Stoichiometry | Ref. | ||||
|---|---|---|---|---|---|---|---|
| 1 | PCH_PhBr | PCH | PhBr | -1 | 1 | 1 | 0.85 |
| 2 | NCH_PhBr | NCH | PhBr | -1 | 1 | 1 | 1.15 |
| 3 | NH3_PhBr | NH3 | PhBr | -1 | 1 | 1 | 2.02 |
| 4 | MeI_PCH | MeI | PCH | -1 | 1 | 1 | 0.85 |
| 5 | MeI_NCH | MeI | NCH | -1 | 1 | 1 | 1.42 |
| 6 | MeI_NH3 | MeI | NH3 | -1 | 1 | 1 | 2.73 |
| 7 | PCH_PhI | PCH | PhI | -1 | 1 | 1 | 0.92 |
| 8 | NCH_PhI | NCH | PhI | -1 | 1 | 1 | 1.87 |
| 9 | NH3_PhI | NH3 | PhI | -1 | 1 | 1 | 3.33 |
| 10 | PCH_F3CI | PCH | F3CI | -1 | 1 | 1 | 0.89 |
| 11 | NCH_F3CI | NCH | F3CI | -1 | 1 | 1 | 3.61 |
| 12 | NH3_F3CI | NH3 | F3CI | -1 | 1 | 1 | 5.88 |
| 13 | BrBr_PCH | BrBr | PCH | -1 | 1 | 1 | 1.18 |
| 14 | BrBr_NCH | BrBr | NCH | -1 | 1 | 1 | 3.61 |
| 15 | BrBr_NH3 | BrBr | NH3 | -1 | 1 | 1 | 7.29 |
| 16 | PCH_NBS | PCH | NBS | -1 | 1 | 1 | 1.19 |
| 17 | NCH_NBS | NCH | NBS | -1 | 1 | 1 | 4.32 |
| 18 | NH3_NBS | NH3 | NBS | -1 | 1 | 1 | 8.02 |
| 19 | PCH_FCl | PCH | FCl | -1 | 1 | 1 | 1.16 |
| 20 | NCH_FCl | NCH | FCl | -1 | 1 | 1 | 4.81 |
| 21 | NH3_FCl | NH3 | FCl | -1 | 1 | 1 | 10.54 |
| 22 | PCH_NIS | PCH | NIS | -1 | 1 | 1 | 1.53 |
| 23 | NCH_NIS | NCH | NIS | -1 | 1 | 1 | 5.91 |
| 24 | NH3_NIS | NH3 | NIS | -1 | 1 | 1 | 10.99 |
| 25 | PCH_FBr | PCH | FBr | -1 | 1 | 1 | 2.07 |
| 26 | NCH_FBr | NCH | FBr | -1 | 1 | 1 | 7.53 |
| 27 | NH3_FBr | NH3 | FBr | -1 | 1 | 1 | 15.30 |
| 28 | FI_PCH | FI | PCH | -1 | 1 | 1 | 2.74 |
| 29 | FI_NCH | FI | NCH | -1 | 1 | 1 | 9.33 |
| 30 | FI_NH3 | FI | NH3 | -1 | 1 | 1 | 17.11 |
| 31 | MeI_FCCH | MeI | FCCH | -1 | 1 | 1 | 0.50 |
| 32 | BrBr_FCCH | BrBr | FCCH | -1 | 1 | 1 | 0.74 |
| 33 | FI_FCCH | FI | FCCH | -1 | 1 | 1 | 0.29 |
| 34 | MeI_FMe | MeI | FMe | -1 | 1 | 1 | 1.70 |
| 35 | BrBr_FMe | BrBr | FMe | -1 | 1 | 1 | 2.87 |
| 36 | FI_FMe | FI | FMe | -1 | 1 | 1 | 5.97 |
| 37 | MeI_OCH2 | MeI | OCH2 | -1 | 1 | 1 | 2.39 |
| 38 | BrBr_OCH2 | BrBr | OCH2 | -1 | 1 | 1 | 4.41 |
| 39 | FI_OCH2 | FI | OCH2 | -1 | 1 | 1 | 9.94 |
| 40 | MeI_OPH3 | MeI | OPH3 | -1 | 1 | 1 | 3.34 |
| 41 | BrBr_OPH3 | BrBr | OPH3 | -1 | 1 | 1 | 5.95 |
| 42 | FI_OPH3 | FI | OPH3 | -1 | 1 | 1 | 13.36 |
| 43 | MeI_pyr | MeI | pyr | -1 | 1 | 1 | 3.61 |
| 44 | BrBr_pyr | BrBr | pyr | -1 | 1 | 1 | 9.07 |
| 45 | FI_pyr | FI pyr | -1 | 1 | 1 | 20.34 | |
| 46 | 11_benF3-benA | 11_benF3-benB | 11_benF3-benAB | 1 | 1 | -1 | 4.40 |
| 47 | 12_benF6-benA | 12_benF6-benB | 12_benF6-benAB | 1 | 1 | -1 | 6.12 |
| 48 | 19_benCl-acetoneA | 19_benCl-acetoneB | 19_benCl-acetoneAB | 1 | 1 | -1 | 1.49 |
| 49 | 20_benBr-acetoneA | 20_benBr-acetoneB | 20_benBr-acetoneAB | 1 | 1 | -1 | 2.43 |
| 50 | 21_benI-acetoneA | 21_benI-acetoneB | 21_benI-acetoneAB | 1 | 1 | -1 | 3.46 |
| 51 | 22_benCl-Nm3A | 22_benCl-Nm3B | 22_benCl-Nm3AB | 1 | 1 | -1 | 2.11 |
| 52 | 23_benBr-Nm3A | 23_benBr-Nm3B | 23_benBr-Nm3AB | 1 | 1 | -1 | 3.78 |
| 53 | 24_benI-Nm3A | 24_benI-Nm3B | 24_benI-Nm3AB | 1 | 1 | -1 | 5.81 |
| 54 | 25_benBr-mSHA | 25_benBr-mSHB | 25_benBr-mSHAB | 1 | 1 | -1 | 2.32 |
| 55 | 26_benI-mSHA | 26_benI-mSHB | 26_benI-mSHAB | 1 | 1 | -1 | 3.08 |
| 56 | 27_CH3Br-benA | 27_CH3Br-benB | 27_CH3Br-benAB | 1 | 1 | -1 | 1.81 |
| 57 | 28_CH3I-benA | 28_CH3I-benB | 28_CH3I-benAB | 1 | 1 | -1 | 2.48 |
| 58 | 29_CF3Br-benA | 29_CF3Br-benB | 29_CF3Br-benAB | 1 | 1 | -1 | 3.11 |
| 59 | 30_CF3I-benA | 30_CF3I-benB | 30_CF3I-benAB | 1 | 1 | -1 | 3.91 |