Density functional: B1B95
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 | 2.88 | 2.58 | 2.76 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.21 | 0.94 | 1.21 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 1.53 | 0.92 | 1.27 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 3.04 | 2.54 | 2.58 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 2.99 | 2.62 | 2.79 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.29 | 0.95 | 1.22 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.26 | 0.74 | 0.93 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | -0.03 | 0.24 | 0.24 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.02 | 0.26 | 0.19 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.93 | 1.42 | 1.60 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.96 | 0.85 | 0.83 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.78 | 1.20 | 1.35 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 2.11 | 1.56 | 1.76 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 1.95 | 1.19 | 1.36 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.62 | 0.63 | 0.59 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.42 | 0.03 | -0.23 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.67 | 0.67 | 0.63 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.28 | 1.31 | 1.29 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 1.04 | 0.66 | 0.85 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.33 | 0.84 | 1.06 |
| MD | 1.37 | 1.11 | 1.21 | |||||
| MAD | 1.42 | 1.11 | 1.24 | |||||
| RMSD | 1.66 | 1.32 | 1.45 | |||||