Density functional: DSD-PBEP86
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1a | 1b | -1 | 1 | 4.30 | 0.63 | 0.57 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 0.70 | 0.84 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.68 | -0.63 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.76 | 0.70 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.41 | 0.44 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.48 | -0.49 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.58 | -0.61 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.04 | -0.11 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.44 | -0.48 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.35 | -0.42 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.12 | 0.09 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.61 | 0.58 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.03 | -0.05 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.30 | 0.34 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.58 | -0.55 |
| MD | 0.02 | 0.02 | |||||
| MAD | 0.45 | 0.46 | |||||
| RMSD | 0.50 | 0.51 | |||||