Density functional: O3LYP
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 | 4.72 | 3.45 | 4.35 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 5.34 | 5.03 | 5.64 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.84 | -1.06 | -0.74 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 5.31 | 4.15 | 4.90 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.58 | 0.34 | 0.59 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.64 | -1.97 | -1.68 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.62 | -1.98 | -1.73 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.26 | -0.92 | -0.47 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.50 | -0.95 | -0.60 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.69 | -1.20 | -0.87 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.08 | -0.12 | -0.16 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.72 | 0.70 | 0.64 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.02 | -0.10 | -0.06 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.13 | 0.24 | 0.22 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.57 | -2.78 | -2.54 |
| MD | 0.57 | 0.19 | 0.50 | |||||
| MAD | 1.67 | 1.67 | 1.68 | |||||
| RMSD | 2.49 | 2.23 | 2.45 | |||||