Density functional: τHCTH
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 | -3.61 | -3.30 | -3.70 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.74 | -4.69 | -4.76 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -6.17 | -6.05 | -6.37 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.07 | -4.10 | -4.05 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.97 | -4.95 | -5.15 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -6.43 | -6.58 | -6.47 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.35 | -1.94 | -2.54 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.52 | -3.31 | -3.62 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.95 | -5.64 | -6.24 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -4.14 | -5.85 | -6.59 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -5.04 | -6.97 | -7.42 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -7.92 | -10.37 | -10.90 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.24 | -5.40 | -5.86 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -7.10 | -9.59 | -9.85 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.76 | -12.73 | -13.40 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.35 | -5.36 | -6.77 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.87 | -7.12 | -8.30 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.82 | -9.59 | -10.79 |
MD | -5.22 | -6.31 | -6.82 | |||||||
MAD | 5.22 | 6.31 | 6.82 | |||||||
RMSD | 5.54 | 6.86 | 7.38 |