Density functional: XLYP
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 | 1.61 | 1.15 | 1.27 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.88 | 1.48 | 1.76 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.70 | 0.80 | 1.03 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 2.74 | 1.90 | 1.68 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 1.76 | 1.19 | 1.33 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.96 | 1.47 | 1.73 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 2.63 | 1.80 | 1.85 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.67 | 1.09 | 1.10 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.72 | 1.07 | 1.09 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.96 | 1.13 | 1.20 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 1.18 | 0.98 | 0.74 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.80 | 0.90 | 0.90 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.06 | 1.19 | 1.27 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.26 | 1.04 | 1.03 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 1.28 | 1.33 | 1.26 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | 0.33 | 1.07 | 0.71 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 1.34 | 1.37 | 1.31 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.50 | 1.50 | 1.66 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.36 | -0.18 | 0.01 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.56 | 0.85 | 1.12 |
| MD | 1.56 | 1.16 | 1.20 | |||||
| MAD | 1.56 | 1.17 | 1.20 | |||||
| RMSD | 1.69 | 1.23 | 1.27 | |||||