Density functional: BHLYP
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 | R20 | P20 | -1 | 1 | -3.3 | 1.97 | 1.75 | 1.81 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 0.79 | 0.60 | 0.74 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 0.05 | -0.41 | -0.28 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 2.37 | 1.98 | 1.85 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.14 | 1.83 | 1.90 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 0.78 | 0.53 | 0.67 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.31 | 0.91 | 0.92 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | -0.17 | 0.08 | 0.10 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | -0.21 | -0.04 | -0.04 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 0.77 | 0.35 | 0.38 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.29 | 0.22 | 0.12 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 0.81 | 0.31 | 0.32 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 0.89 | 0.44 | 0.47 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 1.03 | 0.38 | 0.36 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.37 | 0.37 | 0.35 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.38 | -0.03 | -0.17 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.36 | 0.34 | 0.33 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 0.60 | 0.57 | 0.61 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | -0.61 | -0.89 | -0.84 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 0.67 | 0.25 | 0.38 |
| MD | 0.69 | 0.48 | 0.50 | |||||
| MAD | 0.83 | 0.61 | 0.63 | |||||
| RMSD | 1.05 | 0.84 | 0.85 | |||||