Density functional: mPWLYP
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 | 2.35 | 1.32 | 1.95 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.60 | 3.29 | 3.75 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.44 | -1.56 | -1.37 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.73 | 1.74 | 2.26 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.35 | 0.21 | 0.37 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.61 | -2.84 | -2.70 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.65 | -2.90 | -2.78 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.75 | -2.25 | -2.01 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.46 | -1.79 | -1.62 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.59 | -1.98 | -1.80 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.38 | -0.43 | -0.44 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.05 | 0.02 | -0.00 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.08 | 0.00 | 0.02 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.76 | 1.85 | 1.81 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.96 | -2.11 | -2.02 |
| MD | -0.19 | -0.49 | -0.30 | |||||
| MAD | 1.65 | 1.62 | 1.66 | |||||
| RMSD | 1.94 | 1.91 | 1.96 | |||||