Density functional: τHCTHhyb
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 | 2.39 | 1.28 | 2.12 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.09 | 2.83 | 3.40 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.22 | -1.42 | -1.12 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.70 | 1.69 | 2.41 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.00 | 0.79 | 1.03 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.69 | -1.98 | -1.71 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.71 | -2.03 | -1.80 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.62 | -1.21 | -0.79 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.89 | -1.30 | -0.98 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.92 | -1.37 | -1.07 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.06 | -0.09 | -0.13 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.28 | 0.27 | 0.21 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.13 | -0.09 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.95 | 1.04 | 1.03 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.92 | -2.11 | -1.86 |
| MD | 0.09 | -0.25 | 0.04 | |||||
| MAD | 1.30 | 1.30 | 1.32 | |||||
| RMSD | 1.58 | 1.50 | 1.58 | |||||