Density functional: mPW1PW91
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 | 2.79 | 2.57 | 2.64 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.28 | 1.12 | 1.26 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.17 | 0.71 | 0.85 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.17 | 2.75 | 2.66 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.93 | 2.60 | 2.68 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.35 | 1.11 | 1.25 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.59 | 1.17 | 1.20 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.06 | 0.36 | 0.36 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.01 | 0.17 | 0.19 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.84 | 1.40 | 1.45 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.90 | 0.85 | 0.75 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.72 | 1.20 | 1.22 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.02 | 1.56 | 1.61 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.04 | 1.35 | 1.36 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.66 | 0.65 | 0.63 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.44 | -0.06 | -0.22 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.73 | 0.70 | 0.68 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.26 | 1.20 | 1.26 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.65 | 0.36 | 0.42 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.28 | 0.82 | 0.96 |
| MD | 1.35 | 1.13 | 1.16 | |||||
| MAD | 1.39 | 1.14 | 1.18 | |||||
| RMSD | 1.64 | 1.36 | 1.39 | |||||