Density functional: HSE06
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 | 3.19 | 2.46 | 2.93 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.52 | 3.21 | 3.59 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.24 | -1.23 | -1.20 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.53 | 2.78 | 3.21 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.31 | 0.29 | 0.29 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.12 | -1.23 | -1.17 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.19 | -1.30 | -1.26 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.05 | -0.30 | -0.19 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.43 | -0.59 | -0.51 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.47 | -0.69 | -0.57 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.06 | 0.00 | 0.03 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.52 | 0.48 | 0.49 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.14 | -0.09 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.54 | 0.60 | 0.57 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.78 | -1.87 | -1.81 |
| MD | 0.35 | 0.17 | 0.29 | |||||
| MAD | 1.20 | 1.14 | 1.19 | |||||
| RMSD | 1.70 | 1.50 | 1.65 | |||||