Density functional: SCAN
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 | -2.42 | -2.42 | -2.43 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -3.45 | -3.44 | -3.45 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -4.59 | -4.56 | -4.60 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.81 | -2.79 | -2.81 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -3.43 | -3.40 | -3.43 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -3.67 | -3.65 | -3.67 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.32 | -2.30 | -2.32 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.36 | -3.34 | -3.36 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.05 | -5.01 | -5.04 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -6.67 | -6.79 | -6.95 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -7.41 | -7.56 | -7.71 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -10.32 | -10.50 | -10.68 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -6.32 | -6.53 | -6.67 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -9.73 | -9.96 | -10.10 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -12.34 | -12.61 | -12.79 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -6.85 | -6.96 | -7.19 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -7.90 | -8.05 | -8.27 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -10.11 | -10.28 | -10.53 |
| MD | -6.04 | -6.12 | -6.22 | |||||||
| MAD | 6.04 | 6.12 | 6.22 | |||||||
| RMSD | 6.74 | 6.86 | 6.98 | |||||||