Density functional: HISS
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 | 2.87 | 2.24 | 2.66 |
2 | 2a | 2b | -1 | 1 | 6.56 | 2.67 | 2.51 | 2.77 |
3 | 3a | 3b | -1 | 1 | -5.44 | -2.03 | -2.11 | -1.98 |
4 | 3a | 3c | -1 | 1 | 5.25 | 3.17 | 2.57 | 2.91 |
5 | 3a | 3d | -1 | 1 | 13.03 | -0.79 | -0.90 | -0.81 |
6 | 4a | 4b | -1 | 1 | 0.93 | -0.97 | -1.11 | -0.99 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.20 | -1.37 | -1.26 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.15 | -0.46 | -0.25 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.38 | -0.58 | -0.43 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.30 | -0.53 | -0.37 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.32 | 0.29 | 0.29 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.49 | 0.48 | 0.46 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.09 | -0.13 | -0.10 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.30 | 0.36 | 0.34 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.82 | -1.90 | -1.81 |
MD | 0.14 | -0.04 | 0.10 | |||||
MAD | 1.17 | 1.17 | 1.16 | |||||
RMSD | 1.56 | 1.44 | 1.52 |