Density functional: O3LYP
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 | -5.64 | -1.88 | -2.20 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.61 | -1.88 | -2.18 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.88 | -0.10 | -0.07 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.66 | -1.76 | -1.94 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.33 | -0.38 | -0.05 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.31 | -1.78 | -2.08 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.60 | -0.60 | -0.67 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.58 | -0.24 | -0.49 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.35 | -1.09 | -0.82 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.71 | -1.74 | -2.26 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.47 | 0.83 | 1.08 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.56 | 1.32 | 1.21 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.13 | 1.25 | 1.46 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.39 | -0.36 | -0.52 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.41 | 0.54 | 1.19 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.78 | 1.05 | 1.18 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.67 | 1.40 | 2.01 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.26 | -0.31 | -0.26 |
| MD | -0.68 | -0.32 | -0.30 | |||||
| MAD | 4.35 | 1.03 | 1.20 | |||||
| RMSD | 4.84 | 1.20 | 1.42 | |||||