Density functional: LC-ωhPBE
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 | 2.85 | 2.63 | 2.74 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | -0.28 | -0.46 | -0.29 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | -0.09 | -0.53 | -0.32 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 2.77 | 2.37 | 2.37 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.90 | 2.60 | 2.71 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | -0.26 | -0.50 | -0.33 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | -0.12 | -0.52 | -0.41 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | -1.06 | -0.84 | -0.82 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | -1.33 | -1.17 | -1.19 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 0.49 | 0.08 | 0.19 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | -0.29 | -0.38 | -0.40 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 0.53 | 0.04 | 0.14 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 0.66 | 0.22 | 0.34 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 0.66 | 0.02 | 0.12 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | -0.98 | -0.98 | -1.00 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -1.79 | -1.45 | -1.62 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | -0.94 | -0.95 | -0.98 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | -0.37 | -0.40 | -0.38 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | -0.12 | -0.39 | -0.30 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | -0.50 | -0.90 | -0.74 |
| MD | 0.14 | -0.08 | -0.01 | |||||
| MAD | 0.95 | 0.87 | 0.87 | |||||
| RMSD | 1.31 | 1.18 | 1.20 | |||||