Density functional: BP86
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 | 3.91 | 2.17 | 3.38 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 5.15 | 4.59 | 5.39 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.50 | -0.69 | -0.40 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.51 | 2.86 | 3.91 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.42 | 1.21 | 1.44 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.25 | -2.63 | -2.35 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.16 | -2.58 | -2.32 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.07 | -1.88 | -1.40 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.03 | -1.59 | -1.22 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.16 | -1.82 | -1.43 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.27 | -0.36 | -0.35 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.34 | 0.28 | 0.26 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.04 | -0.17 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.11 | 1.25 | 1.18 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.32 | -2.59 | -2.37 |
| MD | 0.38 | -0.13 | 0.24 | |||||
| MAD | 1.82 | 1.78 | 1.83 | |||||
| RMSD | 2.37 | 2.12 | 2.33 | |||||