Density functional: MPWB1K
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 | -0.50 | 1.47 | 1.19 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.92 | -0.01 | -0.20 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -1.49 | 1.58 | 1.55 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.22 | 1.26 | 1.10 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -1.54 | 1.08 | 1.15 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.46 | -0.67 | -0.85 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.45 | 0.12 | -0.04 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -1.58 | 1.24 | 1.05 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.94 | 0.75 | 0.72 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.28 | 1.33 | 0.83 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.43 | 0.35 | 0.61 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.43 | 0.78 | 0.81 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 3.01 | -0.19 | 0.14 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.20 | 0.26 | 0.06 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 3.08 | -0.16 | 0.36 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.51 | 0.58 | 0.74 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 2.63 | -0.83 | -0.18 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.29 | 0.28 | 0.21 |
| MD | 0.34 | 0.51 | 0.51 | |||||
| MAD | 1.39 | 0.72 | 0.66 | |||||
| RMSD | 1.72 | 0.87 | 0.79 | |||||