Density functional: M11L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1a | 1b | -1 | 1 | 4.30 | 3.42 | 2.68 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.33 | 3.14 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.39 | -0.53 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.46 | 1.80 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.63 | 0.50 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | 0.96 | 0.76 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | 1.58 | 1.36 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 3.00 | 2.60 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 1.51 | 1.22 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 1.78 | 1.46 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.50 | 0.48 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.37 | 0.35 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.14 | 0.10 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | -0.41 | -0.34 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.84 | -1.98 |
| MD | 1.14 | 0.91 | |||||
| MAD | 1.49 | 1.29 | |||||
| RMSD | 1.85 | 1.59 | |||||