Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1a | 1b | -1 | 1 | 4.30 | 0.36 | 1.47 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.73 | 3.60 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.56 | -0.98 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.86 | 1.88 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.49 | 1.08 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.99 | -2.60 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.97 | -2.60 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -2.41 | -1.85 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -2.06 | -1.66 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -2.20 | -1.89 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.33 | -0.42 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.31 | 0.22 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.16 | -0.15 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.85 | 1.82 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.16 | -1.90 |
| MD | -0.68 | -0.26 | |||||
| MAD | 1.56 | 1.61 | |||||
| RMSD | 1.86 | 1.85 | |||||