Density functional: DSD-PBEB95
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 0.19 | 1.35 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.22 | 0.24 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -0.52 | 1.52 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 0.28 | 1.19 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -0.44 | 1.39 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.68 | -0.28 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.29 | 0.01 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -0.57 | 1.23 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.40 | 0.79 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.04 | 0.79 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 1.42 | -0.55 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.66 | 0.19 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 1.28 | -0.77 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.15 | -0.20 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 1.26 | -0.66 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.74 | 0.18 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 1.24 | -0.81 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.03 | -0.04 |
| MD | 0.21 | 0.31 | |||||
| MAD | 0.58 | 0.68 | |||||
| RMSD | 0.72 | 0.83 | |||||