Density functional: revTPSS
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 | -4.66 | -4.49 | -4.69 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -5.44 | -5.43 | -5.45 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -6.75 | -6.69 | -6.83 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.40 | -4.42 | -4.39 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -5.43 | -5.39 | -5.49 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -3.68 | -3.71 | -3.73 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.32 | -2.09 | -2.34 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.15 | -3.04 | -3.14 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.14 | -4.94 | -5.17 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.63 | -4.55 | -4.91 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.10 | -5.16 | -5.40 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -7.60 | -8.97 | -9.18 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.94 | -4.10 | -4.39 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -7.70 | -9.08 | -9.26 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -7.43 | -9.10 | -9.37 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.75 | -2.87 | -3.35 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.85 | -4.11 | -4.54 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -5.39 | -6.99 | -7.34 |
| MD | -4.69 | -5.29 | -5.50 | |||||||
| MAD | 4.69 | 5.29 | 5.50 | |||||||
| RMSD | 5.01 | 5.67 | 5.87 | |||||||