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 | 1a | 1b | -1 | 1 | 4.30 | 3.28 | 1.78 | 3.20 |
2 | 2a | 2b | -1 | 1 | 6.56 | 4.16 | 3.81 | 4.95 |
3 | 3a | 3b | -1 | 1 | -5.44 | -0.87 | -1.15 | -0.64 |
4 | 3a | 3c | -1 | 1 | 5.25 | 3.73 | 2.32 | 3.70 |
5 | 3a | 3d | -1 | 1 | 13.03 | 1.36 | 1.05 | 1.49 |
6 | 4a | 4b | -1 | 1 | 0.93 | -2.23 | -2.70 | -2.18 |
7 | 5a | 5b | -1 | 1 | 0.74 | -2.10 | -2.63 | -2.17 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.90 | -1.83 | -1.06 |
9 | 6a | 6b | -1 | 1 | -0.17 | -1.02 | -1.69 | -1.12 |
10 | 6a | 6c | -1 | 1 | -0.87 | -1.16 | -1.87 | -1.39 |
11 | 6a | 6d | -1 | 1 | 2.85 | -0.25 | -0.30 | -0.39 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.56 | 0.52 | 0.41 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.17 | -0.10 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.37 | 1.49 | 1.58 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.91 | -2.22 | -1.63 |
MD | 0.26 | -0.24 | 0.31 | |||||
MAD | 1.66 | 1.70 | 1.73 | |||||
RMSD | 2.05 | 1.95 | 2.16 |