Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -0.86 | -1.44 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.51 | -2.06 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 0.16 | 0.34 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.05 | -1.48 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 0.07 | 0.43 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.47 | -1.99 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.66 | -0.84 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 0.05 | -0.03 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.89 | -0.54 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.12 | -1.88 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.25 | -0.44 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.58 | 0.32 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 0.36 | 0.17 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.64 | -0.86 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -0.40 | -0.33 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.33 | 0.23 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 0.81 | 0.90 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.56 | -0.65 |
| MD | -0.39 | -0.56 | |||||
| MAD | 0.65 | 0.83 | |||||
| RMSD | 0.78 | 1.05 | |||||