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 | 1 | 2 | -1 | 1 | 37.40 | 2.37 | 2.41 | 2.72 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.24 | 2.30 | 2.78 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.86 | 2.96 | 3.46 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.57 | 3.59 | 4.08 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -2.20 | -2.37 | -1.78 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 2.10 | 1.78 | 2.34 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -2.70 | -3.15 | -2.59 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 1.39 | 1.01 | 1.79 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 3.92 | 3.16 | 3.84 |
| MD | 1.51 | 1.30 | 1.85 | |||||
| MAD | 2.59 | 2.52 | 2.82 | |||||
| RMSD | 2.70 | 2.63 | 2.93 | |||||