Density functional: rPW86PBE
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 | -4.32 | -1.33 | -1.74 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.47 | -1.06 | -1.47 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.20 | 0.47 | 0.33 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.67 | -1.23 | -1.63 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.79 | 0.20 | 0.25 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.19 | -0.86 | -1.31 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.35 | -0.72 | -0.70 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.99 | 0.29 | 0.05 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.23 | -0.56 | -0.62 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.87 | -1.61 | -2.04 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.30 | -0.38 | -0.05 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.02 | 1.03 | 1.02 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.75 | -0.03 | 0.29 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.75 | -0.82 | -0.87 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.51 | -0.16 | 0.27 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.29 | 0.96 | 1.07 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.32 | 0.45 | 0.89 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.55 | -0.60 | -0.58 |
| MD | -0.62 | -0.33 | -0.38 | |||||
| MAD | 3.20 | 0.71 | 0.84 | |||||
| RMSD | 3.48 | 0.83 | 1.03 | |||||