Density functional: TPSSh
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 | 2.22 | 1.07 | 1.80 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.94 | 2.59 | 3.10 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -0.97 | -1.10 | -0.89 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.43 | 1.33 | 1.94 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 2.03 | 1.88 | 2.05 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.73 | -1.99 | -1.82 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.67 | -1.96 | -1.80 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.55 | -1.10 | -0.82 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.99 | -1.36 | -1.15 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.97 | -1.40 | -1.18 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.03 | -0.08 | -0.09 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.37 | 0.33 | 0.31 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.12 | -0.21 | -0.18 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.82 | 1.92 | 1.87 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.09 | -1.26 | -1.15 |
| MD | 0.25 | -0.09 | 0.13 | |||||
| MAD | 1.33 | 1.31 | 1.34 | |||||
| RMSD | 1.57 | 1.47 | 1.56 | |||||