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 | 1 | 2 | -1 | 1 | 37.40 | 0.32 | 0.34 | 0.69 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -1.18 | -1.14 | -0.60 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.44 | -0.36 | 0.20 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -0.87 | -0.88 | -0.33 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -10.12 | -10.34 | -9.66 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -6.19 | -6.57 | -5.91 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -13.66 | -14.18 | -13.51 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -8.36 | -8.81 | -7.90 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -6.46 | -7.33 | -6.49 |
| MD | -5.22 | -5.48 | -4.83 | |||||
| MAD | 5.29 | 5.55 | 5.03 | |||||
| RMSD | 7.00 | 7.34 | 6.80 | |||||