Density functional: revTPSS0
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | -0.44 | -0.30 | -0.46 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.15 | -1.14 | -1.15 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.66 | -1.61 | -1.70 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.32 | -0.32 | -0.29 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.61 | -0.57 | -0.64 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 2.77 | 2.75 | 2.75 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.04 | 1.23 | 1.03 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.18 | 0.28 | 0.21 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.54 | -0.37 | -0.54 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.96 | -1.74 | -1.90 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.16 | -2.07 | -2.12 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.75 | -3.92 | -3.94 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.16 | -1.18 | -1.26 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.01 | -3.21 | -3.18 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.03 | -3.48 | -3.50 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.38 | -0.56 | -0.93 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.03 | -1.09 | -1.40 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.64 | -2.98 | -3.23 |
| MD | -0.62 | -1.13 | -1.24 | |||||||
| MAD | 1.10 | 1.60 | 1.68 | |||||||
| RMSD | 1.39 | 1.98 | 2.04 | |||||||