Density functional: TPSS0
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 | 2.05 | 0.95 | 1.67 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.19 | 1.87 | 2.42 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.19 | -1.32 | -1.10 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.15 | 1.11 | 1.74 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.38 | 1.22 | 1.42 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.96 | -1.21 | -1.05 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.00 | -1.28 | -1.14 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.14 | -0.39 | -0.13 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.49 | -0.85 | -0.66 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.41 | -0.83 | -0.64 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.17 | 0.12 | 0.10 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.41 | 0.38 | 0.35 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.14 | -0.21 | -0.19 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.26 | 1.36 | 1.32 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.83 | -1.00 | -0.87 |
| MD | 0.31 | -0.01 | 0.22 | |||||
| MAD | 0.98 | 0.94 | 0.99 | |||||
| RMSD | 1.20 | 1.05 | 1.18 | |||||