Density functional: PW6B95
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 | 99 | 444 | -1 | 1 | 0.02 | -0.81 | 0.97 | 0.72 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.94 | -0.10 | -0.30 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -1.57 | 1.35 | 1.20 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.68 | 0.66 | 0.51 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -1.54 | 0.93 | 0.90 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.03 | -0.29 | -0.47 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.52 | -0.05 | -0.15 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -1.61 | 1.05 | 0.79 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.07 | 0.47 | 0.43 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.43 | 0.96 | 0.57 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.03 | 0.13 | 0.44 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.67 | 1.07 | 1.10 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 2.84 | -0.18 | 0.20 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.02 | 0.02 | -0.11 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 2.84 | -0.19 | 0.32 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.66 | 0.82 | 0.96 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 2.59 | -0.61 | 0.01 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.09 | 0.03 | 0.01 |
| MD | 0.25 | 0.39 | 0.40 | |||||
| MAD | 1.38 | 0.55 | 0.51 | |||||
| RMSD | 1.66 | 0.69 | 0.62 | |||||