Density functional: revTPSS0
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 | 0.96 | 0.06 | 0.64 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.34 | 1.08 | 1.49 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.37 | -1.49 | -1.30 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 0.83 | -0.02 | 0.46 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.87 | 1.73 | 1.87 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.77 | -0.97 | -0.82 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.71 | -0.94 | -0.80 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.48 | 0.03 | 0.30 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.42 | -0.72 | -0.52 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.34 | -0.68 | -0.48 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.20 | 0.16 | 0.15 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.48 | 0.45 | 0.43 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.17 | -0.23 | -0.20 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 1.90 | 1.98 | 1.95 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.05 | -0.19 | -0.07 |
| MD | 0.28 | 0.02 | 0.21 | |||||
| MAD | 0.79 | 0.72 | 0.77 | |||||
| RMSD | 0.98 | 0.95 | 0.97 | |||||