Density functional: B1LYP
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 | 1.65 | 0.27 | 1.23 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.71 | 1.37 | 2.08 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.89 | -2.12 | -1.76 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.69 | 0.41 | 1.22 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.34 | -0.59 | -0.30 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.24 | -1.60 | -1.31 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.44 | -1.84 | -1.59 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.50 | -1.23 | -0.78 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.68 | -1.18 | -0.84 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.68 | -1.23 | -0.92 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.02 | -0.06 | -0.11 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.15 | 0.13 | 0.06 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.01 | -0.09 | -0.06 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.15 | 1.27 | 1.25 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.12 | -1.35 | -1.10 |
| MD | -0.11 | -0.52 | -0.20 | |||||
| MAD | 0.95 | 0.98 | 0.97 | |||||
| RMSD | 1.14 | 1.18 | 1.15 | |||||