Taken from Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715-2719;
and Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018.
(W1 and theoretical estimates); 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 "h") - 1 x (Total Energy of "n2o") + 1 x (Total Energy of "n2ohts") = 18.14
| # | Systems | Stoichiometry | Ref. | ||||
|---|---|---|---|---|---|---|---|
| 1 | h | n2o | n2ohts | -1 | -1 | 1 | 18.14 |
| 2 | oh | n2 | n2ohts | -1 | -1 | 1 | 83.22 |
| 3 | h | hf | hfhts | -1 | -1 | 1 | 42.18 |
| 4 | hf | h | hfhts | -1 | -1 | 1 | 42.18 |
| 5 | h | hcl | hclhts | -1 | -1 | 1 | 18.0 |
| 6 | hcl | h | hclhts | -1 | -1 | 1 | 18.0 |
| 7 | h | ch3f | hfch3ts | -1 | -1 | 1 | 30.38 |
| 8 | hf | ch3 | hfch3ts | -1 | -1 | 1 | 57.02 |
| 9 | h | f2 | hf2ts | -1 | -1 | 1 | 2.27 |
| 10 | hf | f | hf2ts | -1 | -1 | 1 | 106.18 |
| 11 | ch3 | clf | ch3fclts | -1 | -1 | 1 | 7.43 |
| 12 | ch3f | cl | ch3fclts | -1 | -1 | 1 | 60.17 |
| 13 | f- | ch3f | fch3fts | -1 | -1 | 1 | -0.34 |
| 14 | ch3f | f- | fch3fts | -1 | -1 | 1 | -0.34 |
| 15 | fch3fcomp | fch3fts | -1 | 1 | 13.38 | ||
| 16 | fch3fcomp | fch3fts | -1 | 1 | 13.38 | ||
| 17 | cl- | ch3cl | clch3clts | -1 | -1 | 1 | 3.1 |
| 18 | ch3cl | cl- | clch3clts | -1 | -1 | 1 | 3.1 |
| 19 | clch3clcomp | clch3clts | -1 | 1 | 13.61 | ||
| 20 | clch3clcomp | clch3clts | -1 | 1 | 13.61 | ||
| 21 | f- | ch3cl | fch3clts | -1 | -1 | 1 | -12.54 |
| 22 | cl- | ch3f | fch3clts | -1 | -1 | 1 | 20.11 |
| 23 | fch3clcomp1 | fch3clts | -1 | 1 | 2.89 | ||
| 24 | fch3clcomp2 | fch3clts | -1 | 1 | 29.62 | ||
| 25 | oh- | ch3f | hoch3fts | -1 | -1 | 1 | -2.78 |
| 26 | ch3oh | f- | hoch3fts | -1 | -1 | 1 | 17.33 |
| 27 | hoch3fcomp2 | hoch3fts | -1 | 1 | 10.96 | ||
| 28 | hoch3fcomp1 | hoch3fts | -1 | 1 | 47.2 | ||
| 29 | h | n2 | hn2ts | -1 | -1 | 1 | 14.69 |
| 30 | hn2 | hn2ts | -1 | 1 | 10.72 | ||
| 31 | h | co | hcots | -1 | -1 | 1 | 3.17 |
| 32 | hco | hcots | -1 | 1 | 22.68 | ||
| 33 | h | c2h4 | c2h5ts | -1 | -1 | 1 | 1.72 |
| 34 | c2h5 | c2h5ts | -1 | 1 | 41.75 | ||
| 35 | ch3 | c2h4 | c3h7ts | -1 | -1 | 1 | 6.85 |
| 36 | c3h7 | c3h7ts | -1 | 1 | 32.97 | ||
| 37 | hcn | hcnts | -1 | 1 | 48.16 | ||
| 38 | hnc | hcnts | -1 | 1 | 33.11 | ||
| 39 | H | HCl | RKT01 | -1 | -1 | 1 | 5.7 |
| 40 | H2 | Cl | RKT01 | -1 | -1 | 1 | 8.7 |
| 41 | OH | H2 | RKT02 | -1 | -1 | 1 | 5.1 |
| 42 | H2O | H | RKT02 | -1 | -1 | 1 | 21.2 |
| 43 | CH3 | H2 | RKT03 | -1 | -1 | 1 | 12.1 |
| 44 | CH4 | H | RKT03 | -1 | -1 | 1 | 15.3 |
| 45 | OH | CH4 | RKT04 | -1 | -1 | 1 | 6.7 |
| 46 | H2O | CH3 | RKT04 | -1 | -1 | 1 | 19.6 |
| 47 | H | H2 | RKT06 | -1 | -1 | 1 | 9.6 |
| 48 | H | H2 | RKT06 | -1 | -1 | 1 | 9.6 |
| 49 | OH | NH3 | RKT07 | -1 | -1 | 1 | 3.2 |
| 50 | H2O | NH2 | RKT07 | -1 | -1 | 1 | 12.7 |
| 51 | HCl | CH3 | RKT08 | -1 | -1 | 1 | 1.7 |
| 52 | Cl | CH4 | RKT08 | -1 | -1 | 1 | 7.9 |
| 53 | OH | C2H6 | RKT09 | -1 | -1 | 1 | 3.4 |
| 54 | H2O | C2H5 | RKT09 | -1 | -1 | 1 | 19.9 |
| 55 | F | H2 | RKT10 | -1 | -1 | 1 | 1.8 |
| 56 | HF | H | RKT10 | -1 | -1 | 1 | 33.4 |
| 57 | O | CH4 | RKT11 | -1 | -1 | 1 | 13.7 |
| 58 | OH | CH3 | RKT11 | -1 | -1 | 1 | 8.1 |
| 59 | H | PH3 | RKT12 | -1 | -1 | 1 | 3.1 |
| 60 | H2 | PH2 | RKT12 | -1 | -1 | 1 | 23.2 |
| 61 | H | OH | RKT14 | -1 | -1 | 1 | 10.7 |
| 62 | H2 | O | RKT14 | -1 | -1 | 1 | 13.1 |
| 63 | H | H2S | RKT16 | -1 | -1 | 1 | 3.5 |
| 64 | H2 | HS | RKT16 | -1 | -1 | 1 | 17.3 |
| 65 | O | HCl | RKT17 | -1 | -1 | 1 | 9.8 |
| 66 | OH | Cl | RKT17 | -1 | -1 | 1 | 10.4 |
| 67 | NH2 | CH3 | RKT18 | -1 | -1 | 1 | 8.0 |
| 68 | NH | CH4 | RKT18 | -1 | -1 | 1 | 22.4 |
| 69 | NH2 | C2H5 | RKT19 | -1 | -1 | 1 | 7.5 |
| 70 | NH | C2H6 | RKT19 | -1 | -1 | 1 | 18.3 |
| 71 | C2H6 | NH2 | RKT20 | -1 | -1 | 1 | 10.4 |
| 72 | C2H5 | NH3 | RKT20 | -1 | -1 | 1 | 17.4 |
| 73 | NH2 | CH4 | RKT21 | -1 | -1 | 1 | 14.5 |
| 74 | NH3 | CH3 | RKT21 | -1 | -1 | 1 | 17.8 |
| 75 | C5H8 | RKT22 | -1 | 1 | 38.4 | ||
| 76 | C5H8 | RKT22 | -1 | 1 | 38.4 | ||