Density functional: PW91P86
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 | 4.53 | 3.96 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 6.14 | 5.99 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.41 | -0.52 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 5.19 | 4.67 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.14 | 1.03 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.19 | -2.35 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.14 | -2.32 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.03 | -1.34 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.91 | -1.14 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.10 | -1.35 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.28 | -0.30 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.36 | 0.35 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.05 | 0.02 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.67 | 0.72 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -2.66 | -2.77 |
| MD | 0.49 | 0.31 | |||||
| MAD | 1.92 | 1.92 | |||||
| RMSD | 2.67 | 2.57 | |||||