Density functional: rPW86PBE
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 | 1.93 | 0.99 | 1.57 |
2 | 2a | 2b | -1 | 1 | 6.56 | 3.41 | 3.12 | 3.56 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.66 | -1.75 | -1.58 |
4 | 3a | 3c | -1 | 1 | 5.25 | 2.34 | 1.44 | 1.93 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.70 | 0.59 | 0.72 |
6 | 4a | 4b | -1 | 1 | 0.93 | -2.85 | -3.04 | -2.93 |
7 | 5a | 5b | -1 | 1 | 0.74 | -2.82 | -3.04 | -2.94 |
8 | 5a | 5c | -1 | 1 | 1.45 | -1.93 | -2.37 | -2.17 |
9 | 6a | 6b | -1 | 1 | -0.17 | -1.70 | -1.99 | -1.85 |
10 | 6a | 6c | -1 | 1 | -0.87 | -1.81 | -2.16 | -2.01 |
11 | 6a | 6d | -1 | 1 | 2.85 | -0.33 | -0.39 | -0.39 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.21 | 0.17 | 0.15 |
13 | 8a | 8b | -1 | 1 | 0.55 | 0.01 | -0.06 | -0.04 |
14 | 9a | 9b | -1 | 1 | 0.95 | 2.29 | 2.37 | 2.33 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.69 | -1.82 | -1.74 |
MD | -0.26 | -0.53 | -0.36 | |||||
MAD | 1.71 | 1.69 | 1.73 | |||||
RMSD | 1.97 | 1.97 | 2.00 |