Density functional: BP86
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 | -5.75 | -0.74 | -1.71 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.88 | -1.64 | -2.26 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.52 | 2.01 | 1.38 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.89 | -0.87 | -1.68 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.94 | 1.54 | 1.27 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.42 | -1.37 | -2.03 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.56 | -0.36 | -0.51 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.43 | 1.52 | 0.68 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.99 | 0.40 | 0.10 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.89 | -0.92 | -2.03 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.97 | -1.50 | -0.48 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.39 | 0.72 | 0.85 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.38 | -1.29 | -0.29 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.80 | -0.74 | -0.97 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.06 | -1.52 | -0.19 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.84 | 0.58 | 0.97 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.98 | -1.02 | 0.36 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.54 | -0.49 | -0.56 |
| MD | -0.83 | -0.32 | -0.39 | |||||
| MAD | 4.24 | 1.07 | 1.02 | |||||
| RMSD | 4.64 | 1.17 | 1.22 | |||||