Density functional: PBE
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 | -4.98 | -2.27 | -2.65 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.45 | -2.17 | -2.57 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.32 | -0.04 | -0.18 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.26 | -2.02 | -2.42 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.90 | -0.25 | -0.21 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.03 | -1.81 | -2.26 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.50 | -0.95 | -0.89 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.22 | -0.31 | -0.53 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.40 | -0.96 | -1.01 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.22 | -2.20 | -2.54 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.49 | 0.18 | 0.47 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.15 | 1.24 | 1.23 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.95 | 0.56 | 0.81 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.74 | -0.82 | -0.82 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.60 | 0.34 | 0.67 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.39 | 1.19 | 1.25 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.60 | 1.18 | 1.48 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.44 | -0.49 | -0.45 |
| MD | -0.79 | -0.53 | -0.59 | |||||
| MAD | 3.48 | 1.05 | 1.25 | |||||
| RMSD | 3.77 | 1.29 | 1.50 | |||||