Density functional: XLYP
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 | 1.56 | -0.07 | 1.38 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.69 | 2.29 | 3.46 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.65 | -1.95 | -1.43 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.86 | 0.33 | 1.73 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.35 | 0.03 | 0.50 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -2.69 | -3.18 | -2.68 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -2.70 | -3.25 | -2.82 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -1.85 | -2.82 | -2.09 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.60 | -2.30 | -1.75 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.69 | -2.45 | -1.97 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.38 | -0.43 | -0.52 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | -0.01 | -0.06 | -0.16 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | 0.05 | -0.05 | 0.01 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.13 | 2.27 | 2.33 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.67 | -1.99 | -1.45 |
| MD | -0.37 | -0.91 | -0.36 | |||||
| MAD | 1.53 | 1.57 | 1.62 | |||||
| RMSD | 1.77 | 1.97 | 1.89 | |||||