Density functional: LC-ωhPBE
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 | -2.81 | 0.12 | -0.23 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.30 | -0.92 | -1.26 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.70 | 0.90 | 0.78 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.33 | -0.07 | -0.29 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.43 | 0.51 | 0.59 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.31 | -1.08 | -1.41 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.93 | -0.17 | -0.26 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.53 | 0.71 | 0.43 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.44 | 0.12 | 0.18 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.20 | 0.07 | -0.38 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.03 | 0.51 | 0.79 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.54 | 0.58 | 0.54 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.16 | 0.45 | 0.78 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.32 | 0.31 | 0.20 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.57 | -0.10 | 0.46 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.47 | 0.12 | 0.26 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.75 | -0.22 | 0.40 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.16 | 0.11 | 0.13 |
| MD | -0.17 | 0.11 | 0.09 | |||||
| MAD | 2.72 | 0.39 | 0.52 | |||||
| RMSD | 3.11 | 0.51 | 0.63 | |||||