Density functional: HSE03
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 | 3.15 | 2.41 | 2.91 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.49 | 3.32 | 3.64 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.32 | -1.44 | -1.26 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.49 | 2.79 | 3.20 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.35 | 0.21 | 0.34 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.18 | -1.36 | -1.20 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.25 | -1.45 | -1.31 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.11 | -0.49 | -0.23 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.49 | -0.74 | -0.55 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.53 | -0.81 | -0.62 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.06 | 0.03 | 0.02 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.52 | 0.51 | 0.48 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.12 | -0.09 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.65 | 0.72 | 0.69 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.67 | -1.78 | -1.65 |
| MD | 0.34 | 0.12 | 0.29 | |||||
| MAD | 1.22 | 1.21 | 1.21 | |||||
| RMSD | 1.70 | 1.55 | 1.65 | |||||