Density functional: PBE
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 | 3.62 | 2.79 | 3.31 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 5.10 | 4.82 | 5.26 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.62 | -0.69 | -0.55 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.34 | 3.52 | 3.98 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.29 | 1.19 | 1.32 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.34 | -2.51 | -2.42 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.22 | -2.41 | -2.34 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.08 | -1.45 | -1.30 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.09 | -1.34 | -1.24 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.25 | -1.55 | -1.44 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.26 | -0.31 | -0.32 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.44 | 0.41 | 0.39 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.02 | -0.09 | -0.07 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.16 | 1.23 | 1.20 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.37 | -2.48 | -2.41 |
| MD | 0.31 | 0.08 | 0.22 | |||||
| MAD | 1.81 | 1.79 | 1.84 | |||||
| RMSD | 2.33 | 2.19 | 2.32 | |||||