Density functional: MPW1B95
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 | 2.78 | 2.60 | 2.74 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.03 | 0.87 | 1.05 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.21 | 0.84 | 1.11 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 2.81 | 2.52 | 2.63 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.89 | 2.66 | 2.79 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.09 | 0.88 | 1.06 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.00 | 0.69 | 0.87 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | -0.08 | 0.08 | 0.06 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | -0.05 | 0.10 | 0.03 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.69 | 1.39 | 1.55 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.83 | 0.77 | 0.79 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.55 | 1.20 | 1.34 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 1.87 | 1.54 | 1.71 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 1.66 | 1.20 | 1.38 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.53 | 0.54 | 0.51 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.40 | -0.14 | -0.32 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.57 | 0.56 | 0.54 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.18 | 1.20 | 1.16 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.90 | 0.67 | 0.81 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.15 | 0.86 | 1.02 |
| MD | 1.21 | 1.05 | 1.14 | |||||
| MAD | 1.26 | 1.06 | 1.17 | |||||
| RMSD | 1.50 | 1.30 | 1.41 | |||||