Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | R20 | P20 | -1 | 1 | -3.3 | 2.50 | 2.44 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.81 | 1.81 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.67 | 1.53 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.04 | 2.84 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.60 | 2.47 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.88 | 1.83 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 2.06 | 1.90 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.67 | 0.82 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.52 | 0.59 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 2.41 | 2.23 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.29 | 1.25 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 2.20 | 1.95 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.56 | 2.36 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.50 | 2.17 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 1.19 | 1.17 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | 0.10 | 0.21 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 1.25 | 1.22 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.75 | 1.72 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 1.12 | 1.02 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.77 | 1.61 |
| MD | 1.75 | 1.66 | |||||
| MAD | 1.75 | 1.66 | |||||
| RMSD | 1.90 | 1.79 | |||||