Density functional: MPWKCIS1K
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 | 3.14 | 2.86 | 3.00 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.00 | 0.74 | 0.99 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 0.97 | 0.39 | 0.67 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.41 | 2.95 | 2.87 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.30 | 2.94 | 3.08 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.01 | 0.69 | 0.93 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.41 | 0.92 | 1.02 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | -0.13 | 0.13 | 0.17 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | -0.36 | -0.14 | -0.16 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.66 | 1.17 | 1.28 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.66 | 0.56 | 0.50 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.62 | 1.05 | 1.14 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 1.82 | 1.29 | 1.42 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 1.92 | 1.17 | 1.24 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.34 | 0.34 | 0.31 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.82 | -0.41 | -0.61 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.36 | 0.35 | 0.33 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 0.94 | 0.96 | 0.99 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.41 | 0.06 | 0.20 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.09 | 0.62 | 0.81 |
| MD | 1.19 | 0.93 | 1.01 | |||||
| MAD | 1.32 | 0.99 | 1.08 | |||||
| RMSD | 1.63 | 1.33 | 1.40 | |||||