Density functional: revTPSSh
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 | 0.91 | -0.06 | 0.58 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.93 | 1.68 | 2.12 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.19 | -1.33 | -1.11 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.87 | -0.04 | 0.48 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 2.62 | 2.45 | 2.64 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.50 | -1.73 | -1.56 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.32 | -1.58 | -1.42 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.14 | -0.63 | -0.34 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.90 | -1.23 | -1.02 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.88 | -1.25 | -1.05 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.02 | -0.02 | -0.04 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.47 | 0.45 | 0.41 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.17 | -0.23 | -0.21 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.55 | 2.63 | 2.60 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.18 | -0.33 | -0.20 |
| MD | 0.21 | -0.08 | 0.13 | |||||
| MAD | 1.04 | 1.04 | 1.05 | |||||
| RMSD | 1.32 | 1.34 | 1.34 | |||||