Density functional: OLYP
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 | 0.94 | -0.82 | 1.02 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.69 | 1.74 | 3.31 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.38 | -2.06 | -0.89 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.45 | -0.24 | 1.74 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.09 | 0.77 | 1.71 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.52 | -3.47 | -2.81 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.23 | -3.33 | -2.73 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.98 | -2.71 | -1.85 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.36 | -2.61 | -2.04 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.47 | -2.80 | -2.36 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.23 | -0.32 | -0.46 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.48 | 0.46 | 0.23 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.08 | -0.24 | -0.19 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.97 | 2.08 | 2.19 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.66 | -2.41 | -1.75 |
| MD | -0.29 | -1.06 | -0.33 | |||||
| MAD | 1.30 | 1.74 | 1.69 | |||||
| RMSD | 1.46 | 2.07 | 1.92 | |||||