Density functional: M06L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | R20 | P20 | -1 | 1 | -3.3 | 3.85 | 3.86 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.90 | 1.90 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 3.12 | 3.12 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.29 | 3.30 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.89 | 3.87 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.89 | 1.89 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.41 | 1.41 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.69 | 0.68 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.93 | 0.94 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 3.19 | 3.19 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.84 | 1.84 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 3.18 | 3.16 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 3.40 | 3.39 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.92 | 2.91 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 1.19 | 1.19 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.28 | -0.30 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 1.24 | 1.24 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 2.81 | 2.81 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 1.14 | 1.13 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 2.24 | 2.24 |
| MD | 2.19 | 2.19 | |||||
| MAD | 2.22 | 2.22 | |||||
| RMSD | 2.47 | 2.47 | |||||