Density functional: HCTH
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 | -3.15 | -2.83 | -3.48 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.45 | -4.46 | -4.62 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -6.10 | -6.02 | -6.71 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -3.39 | -3.47 | -3.50 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.52 | -4.49 | -5.09 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.26 | -7.35 | -7.41 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.92 | -1.49 | -2.68 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.17 | -2.99 | -3.72 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.82 | -5.48 | -6.74 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.32 | -1.33 | -3.76 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.95 | -2.82 | -4.77 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -4.20 | -6.67 | -8.98 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.56 | -1.44 | -3.57 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.73 | -6.11 | -7.93 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.49 | -9.39 | -12.14 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.61 | -1.48 | -4.31 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.16 | -3.45 | -6.00 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -3.32 | -6.24 | -8.89 |
MD | -3.23 | -4.31 | -5.80 | |||||||
MAD | 3.39 | 4.31 | 5.80 | |||||||
RMSD | 3.99 | 4.87 | 6.29 |