Density functional: OPBE
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 | 2.00 | -0.13 | 1.66 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.79 | 2.61 | 4.11 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.51 | -1.12 | -0.11 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.85 | 0.87 | 2.66 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 2.28 | 1.83 | 2.77 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.26 | -3.18 | -2.59 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.80 | -2.87 | -2.32 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.25 | -1.99 | -1.19 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.03 | -2.25 | -1.72 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.14 | -2.44 | -2.05 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.10 | -0.18 | -0.32 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.87 | 0.84 | 0.64 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.21 | -0.37 | -0.34 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.50 | 1.66 | 1.69 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.95 | -2.62 | -2.12 |
| MD | 0.20 | -0.62 | 0.05 | |||||
| MAD | 1.44 | 1.66 | 1.75 | |||||
| RMSD | 1.69 | 1.93 | 2.05 | |||||