Density functional: DSD-BLYP
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 | 0.94 | 0.83 | 0.87 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 0.70 | 0.60 | 0.69 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.01 | 0.77 | 0.87 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 1.22 | 1.04 | 0.98 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 0.99 | 0.84 | 0.89 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 0.72 | 0.59 | 0.68 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 0.92 | 0.72 | 0.74 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.02 | 0.12 | 0.15 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.14 | 0.23 | 0.22 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 0.65 | 0.45 | 0.48 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.53 | 0.49 | 0.45 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 0.51 | 0.28 | 0.29 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 0.81 | 0.60 | 0.63 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 0.74 | 0.44 | 0.44 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.52 | 0.52 | 0.51 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | 0.20 | 0.37 | 0.29 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.59 | 0.58 | 0.57 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 0.52 | 0.53 | 0.55 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.62 | 0.47 | 0.53 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 0.48 | 0.29 | 0.36 |
| MD | 0.64 | 0.54 | 0.56 | |||||
| MAD | 0.64 | 0.54 | 0.56 | |||||
| RMSD | 0.70 | 0.58 | 0.60 | |||||