Density functional: BPBE
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 | 2.87 | 2.52 | 2.60 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.95 | 1.66 | 1.90 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 2.14 | 1.36 | 1.61 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.60 | 2.95 | 2.76 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.00 | 2.52 | 2.60 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 2.08 | 1.68 | 1.90 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 2.39 | 1.68 | 1.75 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.49 | 1.02 | 0.96 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.43 | 0.71 | 0.71 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 2.69 | 2.01 | 2.04 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.41 | 1.38 | 1.15 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 2.49 | 1.74 | 1.68 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.86 | 2.14 | 2.18 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.94 | 1.86 | 1.83 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 1.15 | 1.12 | 1.09 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.20 | 0.40 | 0.17 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 1.25 | 1.20 | 1.19 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.76 | 1.75 | 1.76 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 1.25 | 0.72 | 0.85 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.98 | 1.31 | 1.46 |
| MD | 1.93 | 1.59 | 1.61 | |||||
| MAD | 1.95 | 1.59 | 1.61 | |||||
| RMSD | 2.15 | 1.71 | 1.74 | |||||