Density functional: HSE06
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 | 2.82 | 2.81 | 2.76 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.31 | 1.34 | 1.32 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.14 | 1.07 | 1.01 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.06 | 2.97 | 2.85 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.93 | 2.85 | 2.81 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.36 | 1.35 | 1.32 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.50 | 1.40 | 1.34 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.24 | 0.45 | 0.41 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.08 | 0.08 | 0.17 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.89 | 1.80 | 1.71 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.90 | 0.98 | 0.86 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.79 | 1.66 | 1.52 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.05 | 1.94 | 1.85 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.00 | 1.78 | 1.65 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.75 | 0.71 | 0.73 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.28 | -0.19 | -0.18 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.79 | 0.75 | 0.76 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.34 | 1.28 | 1.31 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.69 | 0.60 | 0.58 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.38 | 1.26 | 1.21 |
| MD | 1.39 | 1.34 | 1.30 | |||||
| MAD | 1.42 | 1.36 | 1.32 | |||||
| RMSD | 1.65 | 1.59 | 1.53 | |||||