Density functional: MPWB1K
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 | 2.53 | 1.83 | 2.35 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.49 | 2.31 | 2.57 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.50 | -1.64 | -1.46 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.48 | 1.85 | 2.25 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.59 | -0.73 | -0.61 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | 0.14 | -0.06 | 0.11 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.08 | -0.29 | -0.13 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 1.17 | 0.80 | 1.07 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 0.37 | 0.10 | 0.32 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 0.47 | 0.17 | 0.40 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.32 | 0.30 | 0.29 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.52 | 0.52 | 0.50 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.10 | -0.13 | -0.12 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -0.15 | -0.08 | -0.12 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.99 | -1.11 | -1.00 |
| MD | 0.47 | 0.26 | 0.43 | |||||
| MAD | 0.93 | 0.79 | 0.89 | |||||
| RMSD | 1.28 | 1.09 | 1.22 | |||||