Density functional: MPW1KCIS
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 | 2.98 | 2.61 | 2.73 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.55 | 1.21 | 1.47 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.71 | 0.96 | 1.21 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.57 | 2.96 | 2.77 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.12 | 2.67 | 2.80 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.61 | 1.20 | 1.44 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 2.04 | 1.40 | 1.45 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.30 | 0.63 | 0.66 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.09 | 0.39 | 0.37 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 2.28 | 1.65 | 1.71 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.09 | 0.96 | 0.78 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 2.15 | 1.45 | 1.46 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.44 | 1.77 | 1.84 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.54 | 1.61 | 1.59 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.79 | 0.81 | 0.77 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.48 | 0.07 | -0.18 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.85 | 0.84 | 0.81 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.43 | 1.47 | 1.54 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.94 | 0.47 | 0.66 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.55 | 0.96 | 1.20 |
| MD | 1.63 | 1.31 | 1.35 | |||||
| MAD | 1.67 | 1.31 | 1.37 | |||||
| RMSD | 1.92 | 1.50 | 1.56 | |||||