Density functional: B3P86
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 | 3.57 | 2.33 | 3.13 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.92 | 3.52 | 4.06 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.93 | -1.06 | -0.86 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.90 | 2.71 | 3.38 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.59 | 0.44 | 0.58 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.18 | -1.45 | -1.27 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.25 | -1.55 | -1.38 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.13 | -0.70 | -0.38 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.41 | -0.80 | -0.56 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.46 | -0.92 | -0.66 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.01 | -0.06 | -0.05 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.44 | 0.40 | 0.39 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.16 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.46 | 0.57 | 0.51 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.81 | -1.99 | -1.86 |
| MD | 0.44 | 0.09 | 0.33 | |||||
| MAD | 1.27 | 1.24 | 1.28 | |||||
| RMSD | 1.85 | 1.58 | 1.77 | |||||