Density functional: O3LYP
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 | 3.11 | 2.83 | 2.98 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.71 | 1.46 | 1.71 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.69 | 1.10 | 1.40 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.80 | 3.31 | 3.25 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.26 | 2.88 | 3.04 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.78 | 1.47 | 1.71 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 2.18 | 1.68 | 1.79 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.37 | 0.66 | 0.70 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.18 | 0.40 | 0.40 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 2.42 | 1.91 | 2.04 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.22 | 1.13 | 1.07 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 2.23 | 1.63 | 1.73 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.60 | 2.05 | 2.20 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.71 | 1.92 | 2.02 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.95 | 0.94 | 0.92 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.34 | 0.09 | -0.12 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 1.03 | 1.01 | 0.99 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.59 | 1.58 | 1.63 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 1.34 | 0.98 | 1.12 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.82 | 1.31 | 1.52 |
| MD | 1.78 | 1.52 | 1.60 | |||||
| MAD | 1.82 | 1.52 | 1.62 | |||||
| RMSD | 2.06 | 1.71 | 1.81 | |||||