Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -3.71 | -0.21 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.67 | -0.11 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.83 | 0.19 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.00 | -0.31 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.38 | -0.01 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.50 | -0.17 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.03 | 0.03 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.29 | 0.41 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.39 | -0.40 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.22 | -0.29 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.05 | 0.16 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.82 | 0.66 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.56 | 0.42 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.14 | 0.04 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.06 | -0.14 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.03 | 0.39 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.87 | 0.22 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.24 | -0.16 |
| MD | -0.33 | 0.04 | |||||
| MAD | 3.15 | 0.24 | |||||
| RMSD | 3.62 | 0.29 | |||||