Taken from Karton, A.; Tarnopolsky, A.; Lamere, J. F.; Schatz, G. C.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 12868-12886.
(W4 values); all values are in kcal/mol.
All 99 entries are part of the W4-08 subset. The 16 entries marked with an asterisk (*) are not part of the W4-08woMR subset.
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: 6 x (Total Energy of "h") + 2 x (Total Energy of "b") - 1 x (Total Energy of "b2h6") + 1 x (Total Energy of "n2") = 607.02
| # | Systems | Stoichiometry | Ref. | ||||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | b | b2h6 | 6 | 2 | -1 | 607.02 | ||
| 2 | h | b | f | bf2h | 1 | 1 | 2 | -1 | 410.97 |
| 3 | f | b | bf3 | 3 | 1 | -1 | 470.97 | ||
| 4 | h | c | c2h6 | 6 | 2 | -1 | 713.08 | ||
| 5 | h | c | n | h2cn | 2 | 1 | 1 | -1 | 343.75 |
| 6 | c | n | nccn | 2 | 2 | -1 | 502.04 | ||
| 7 | h | c | n | ch2nh2 | 4 | 1 | 1 | -1 | 482.28 |
| 8 | h | c | n | ch3nh | 4 | 1 | 1 | -1 | 474.63 |
| 9 | h | c | n | ch3nh2 | 5 | 1 | 1 | -1 | 582.30 |
| 10 | f | c | cf2 | 2 | 1 | -1 | 258.78 | ||
| 11 | h | n | n2h | 1 | 2 | -1 | 224.86 | ||
| 12 | h | n | n2h2 | 2 | 2 | -1 | 296.53 | ||
| 13 | h | n | n2h4 | 4 | 2 | -1 | 438.28 | ||
| 14* | f | o | fo2 | 1 | 2 | -1 | 134.72 | ||
| 15* | f | o | foof | 2 | 2 | -1 | 152.37 | ||
| 16 | f | al | alf3 | 3 | 1 | -1 | 430.97 | ||
| 17 | h | si | si2h6 | 6 | 2 | -1 | 535.89 | ||
| 18 | p | p4 | 4 | -1 | 290.58 | ||||
| 19 | s | o | so2 | 1 | 2 | -1 | 260.62 | ||
| 20 | s | o | so3 | 1 | 3 | -1 | 346.94 | ||
| 21 | o | c | s | ocs | 1 | 1 | 1 | -1 | 335.75 |
| 22 | c | s | cs2 | 1 | 2 | -1 | 280.78 | ||
| 23 | o | s | s2o | 1 | 2 | -1 | 208.78 | ||
| 24* | s | s3 | 3 | -1 | 168.36 | ||||
| 25* | s | s4 | 4 | -1 | 234.35 | ||||
| 26 | be | cl | becl2 | 1 | 2 | -1 | 225.27 | ||
| 27 | c | cl | ccl2 | 1 | 2 | -1 | 177.36 | ||
| 28 | al | cl | alcl3 | 1 | 3 | -1 | 312.65 | ||
| 29 | cl | c | n | clcn | 1 | 1 | 1 | -1 | 285.45 |
| 30* | o | cl | oclo | 2 | 1 | -1 | 128.12 | ||
| 31* | o | cl | cloo | 2 | 1 | -1 | 126.39 | ||
| 32* | o | cl | cl2o | 1 | 2 | -1 | 101.46 | ||
| 33 | h | h2 | 2 | -1 | 109.49 | ||||
| 34 | h | o | oh | 1 | 1 | -1 | 107.21 | ||
| 35 | h | f | hf | 1 | 1 | -1 | 141.64 | ||
| 36 | h | o | h2o | 2 | 1 | -1 | 232.97 | ||
| 37 | h | c | ch | 1 | 1 | -1 | 84.22 | ||
| 38 | h | c | ch2 | 2 | 1 | -1 | 190.74 | ||
| 39 | h | c | ch3 | 3 | 1 | -1 | 307.87 | ||
| 40 | h | c | ch4 | 4 | 1 | -1 | 420.42 | ||
| 41 | h | c | c2h | 1 | 2 | -1 | 266.16 | ||
| 42 | h | c | c2h2 | 2 | 2 | -1 | 405.52 | ||
| 43 | h | n | nh3 | 3 | 1 | -1 | 298.02 | ||
| 44* | c | c2 | 2 | -1 | 147.02 | ||||
| 45 | n | n2 | 2 | -1 | 228.48 | ||||
| 46 | c | o | co | 1 | 1 | -1 | 259.73 | ||
| 47 | c | n | cn | 1 | 1 | -1 | 181.35 | ||
| 48 | o | n | no | 1 | 1 | -1 | 152.75 | ||
| 49 | o | o2 | 2 | -1 | 120.82 | ||||
| 50* | o | f | of | 1 | 1 | -1 | 53.08 | ||
| 51* | f | f2 | 2 | -1 | 39.04 | ||||
| 52 | h | p | ph3 | 3 | 1 | -1 | 242.27 | ||
| 53 | h | s | hs | 1 | 1 | -1 | 87.73 | ||
| 54 | h | s | h2s | 2 | 1 | -1 | 183.91 | ||
| 55 | h | cl | hcl | 1 | 1 | -1 | 107.50 | ||
| 56 | s | o | so | 1 | 1 | -1 | 126.47 | ||
| 57 | cl | o | clo | 1 | 1 | -1 | 65.45 | ||
| 58 | cl | f | clf | 1 | 1 | -1 | 62.80 | ||
| 59 | p | p2 | 2 | -1 | 117.59 | ||||
| 60 | s | s2 | 2 | -1 | 104.25 | ||||
| 61 | cl | cl2 | 2 | -1 | 59.75 | ||||
| 62* | be | be2 | 2 | -1 | 2.67 | ||||
| 63* | b | b2 | 2 | -1 | 67.46 | ||||
| 64 | h | b | bh | 1 | 1 | -1 | 84.99 | ||
| 65 | h | b | bh3 | 3 | 1 | -1 | 281.29 | ||
| 66* | n | b | bn_S | 1 | 1 | -1 | 105.24 | ||
| 67 | f | b | bf | 1 | 1 | -1 | 182.52 | ||
| 68 | n | h | nh | 1 | 1 | -1 | 83.10 | ||
| 69 | n | h | nh2 | 1 | 2 | -1 | 182.59 | ||
| 70 | h | c | n | hcn | 1 | 1 | 1 | -1 | 313.42 |
| 71 | h | o | f | hof | 1 | 1 | 1 | -1 | 158.65 |
| 72 | h | al | alh | 1 | 1 | -1 | 73.57 | ||
| 73 | h | al | alh3 | 3 | 1 | -1 | 213.17 | ||
| 74 | f | al | alf | 1 | 1 | -1 | 163.78 | ||
| 75 | cl | al | alcl | 1 | 1 | -1 | 122.62 | ||
| 76 | h | si | sih | 1 | 1 | -1 | 73.92 | ||
| 77 | h | si | sih4 | 4 | 1 | -1 | 324.95 | ||
| 78 | o | si | sio | 1 | 1 | -1 | 193.05 | ||
| 79 | f | si | sif | 1 | 1 | -1 | 142.71 | ||
| 80 | c | s | cs | 1 | 1 | -1 | 172.22 | ||
| 81* | n | b | bn_T | 1 | 1 | -1 | 105.82 | ||
| 82 | c | f | cf | 1 | 1 | -1 | 132.72 | ||
| 83 | be | f | bef2 | 1 | 2 | -1 | 309.10 | ||
| 84 | h | c | ch2c | 2 | 2 | -1 | 359.93 | ||
| 85 | h | c | ch2ch | 3 | 2 | -1 | 446.08 | ||
| 86 | h | c | c2h4 | 4 | 2 | -1 | 564.10 | ||
| 87 | h | c | n | ch2nh | 3 | 1 | 1 | -1 | 439.44 |
| 88 | h | c | o | hco | 1 | 1 | 1 | -1 | 279.42 |
| 89 | h | c | o | ch2o | 2 | 1 | 1 | -1 | 374.66 |
| 90 | c | o | co2 | 1 | 2 | -1 | 390.14 | ||
| 91 | h | n | o | hno | 1 | 1 | 1 | -1 | 205.89 |
| 92 | n | o | no2 | 1 | 2 | -1 | 227.88 | ||
| 93 | n | o | n2o | 2 | 1 | -1 | 270.85 | ||
| 94* | o | o3 | 3 | -1 | 147.43 | ||||
| 95 | h | o | hoo | 1 | 2 | -1 | 175.53 | ||
| 96 | h | o | h2o2 | 2 | 2 | -1 | 269.09 | ||
| 97* | f | o | f2o | 2 | 1 | -1 | 93.78 | ||
| 98 | h | o | cl | hocl | 1 | 1 | 1 | -1 | 166.23 |
| 99 | h | s | ssh | 1 | 2 | -1 | 165.13 | ||