Density functional: B98
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 | -3.71 | -0.27 | -0.92 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.33 | -0.81 | -1.22 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.52 | 0.34 | 0.26 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.06 | -0.41 | -0.86 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.12 | 0.13 | 0.22 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.13 | -0.83 | -1.16 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.21 | -0.16 | -0.43 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.21 | 0.36 | -0.01 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.24 | -0.30 | -0.32 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.16 | -0.29 | -1.13 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.83 | 0.18 | 0.26 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.61 | 0.50 | 0.46 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.37 | 0.46 | 0.53 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.29 | -0.09 | -0.36 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.85 | -0.10 | 0.38 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.76 | 0.19 | 0.40 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.77 | 0.37 | 0.89 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.25 | -0.14 | -0.22 |
| MD | -0.45 | -0.05 | -0.18 | |||||
| MAD | 3.13 | 0.33 | 0.56 | |||||
| RMSD | 3.53 | 0.39 | 0.66 | |||||