Density functional: B97-1
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 | 1.64 | 1.38 | 1.54 |
| 2 | R21 | P20 | -1 | 1 | 4.4 | 1.19 | 0.95 | 1.18 |
| 3 | R22 | P22 | -1 | 1 | -5.9 | 0.68 | 0.15 | 0.45 |
| 4 | R25 | P25 | -1 | 1 | -4.8 | 2.14 | 1.69 | 1.72 |
| 5 | R26 | P26 | -1 | 1 | -2.5 | 1.76 | 1.44 | 1.59 |
| 6 | R28 | P26 | -1 | 1 | 4.0 | 1.23 | 0.94 | 1.16 |
| 7 | R29 | P25 | -1 | 1 | 4.5 | 1.58 | 1.12 | 1.28 |
| 8 | R40 | P40 | -1 | 1 | 1.7 | 0.23 | 0.47 | 0.46 |
| 9 | R43 | P43 | -1 | 1 | 2.9 | 0.25 | 0.46 | 0.40 |
| 10 | R44 | P44 | -1 | 1 | 3.7 | 1.56 | 1.10 | 1.26 |
| 11 | R45 | P45 | -1 | 1 | 1.2 | 0.86 | 0.77 | 0.73 |
| 12 | R46 | P46 | -1 | 1 | 3.7 | 1.48 | 0.99 | 1.10 |
| 13 | R47 | P47 | -1 | 1 | 3.8 | 1.70 | 1.22 | 1.39 |
| 14 | R48 | P48 | -1 | 1 | 4.4 | 1.70 | 1.03 | 1.18 |
| 15 | R49 | P49 | -1 | 1 | 4.2 | 0.79 | 0.80 | 0.77 |
| 16 | R51 | P51 | -1 | 1 | 1.6 | -0.03 | 0.37 | 0.13 |
| 17 | R52 | P52 | -1 | 1 | 4.2 | 0.82 | 0.82 | 0.80 |
| 18 | R56 | P56 | -1 | 1 | 5.9 | 1.11 | 1.13 | 1.14 |
| 19 | R57 | P51 | -1 | 1 | 5.8 | 0.25 | -0.08 | 0.09 |
| 20 | R60 | P60 | -1 | 1 | 8.6 | 1.13 | 0.71 | 0.92 |
| MD | 1.10 | 0.87 | 0.96 | |||||
| MAD | 1.11 | 0.88 | 0.96 | |||||
| RMSD | 1.25 | 0.97 | 1.07 | |||||