Density functional: TPSS1KCIS
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 | -1.74 | -1.49 | -1.78 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.78 | -2.79 | -2.78 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.67 | -3.61 | -3.77 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.09 | -2.16 | -2.07 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.68 | -2.66 | -2.76 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.80 | -1.87 | -1.82 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.69 | -0.36 | -0.76 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.77 | -1.64 | -1.78 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.26 | -3.00 | -3.36 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.31 | -3.57 | -3.87 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -3.07 | -4.50 | -4.62 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.04 | -6.91 | -6.96 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.20 | -3.72 | -3.92 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -4.92 | -6.74 | -6.74 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -5.80 | -8.00 | -8.18 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.56 | -3.15 | -3.80 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.71 | -4.44 | -4.98 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.09 | -6.30 | -6.74 |
| MD | -2.90 | -3.72 | -3.93 | |||||||
| MAD | 2.90 | 3.72 | 3.93 | |||||||
| RMSD | 3.19 | 4.24 | 4.42 | |||||||