Density functional: PW91
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 | 3.85 | 3.60 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 5.31 | 5.36 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.67 | -0.64 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 4.53 | 4.22 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.22 | 1.21 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.36 | -2.41 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.28 | -2.36 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.15 | -1.30 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.13 | -1.21 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.29 | -1.41 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.28 | -0.31 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.41 | 0.38 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.00 | -0.04 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.08 | 1.10 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.48 | -2.52 |
| MD | 0.32 | 0.25 | |||||
| MAD | 1.87 | 1.87 | |||||
| RMSD | 2.42 | 2.39 | |||||