Density functional: PBE1KCIS
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 | 3.01 | 2.72 | 2.90 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.33 | 1.06 | 1.33 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.42 | 0.83 | 1.18 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.44 | 2.96 | 3.00 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 3.15 | 2.80 | 2.97 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.37 | 1.05 | 1.30 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.73 | 1.22 | 1.41 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.21 | 0.48 | 0.47 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | -0.03 | 0.20 | 0.15 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 2.07 | 1.57 | 1.76 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.96 | 0.85 | 0.82 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.95 | 1.41 | 1.55 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.22 | 1.70 | 1.89 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 2.26 | 1.53 | 1.70 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.65 | 0.67 | 0.63 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.51 | -0.08 | -0.34 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.70 | 0.70 | 0.67 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.29 | 1.32 | 1.33 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.84 | 0.48 | 0.67 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.37 | 0.90 | 1.14 |
| MD | 1.47 | 1.22 | 1.33 | |||||
| MAD | 1.53 | 1.23 | 1.36 | |||||
| RMSD | 1.79 | 1.46 | 1.59 | |||||