Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -0.54 | -1.18 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.63 | -1.82 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.57 | 0.40 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.32 | -1.13 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.97 | 0.66 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.21 | -2.25 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.48 | -0.07 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.82 | 0.76 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.33 | 0.91 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.79 | -1.29 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.03 | -2.46 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.32 | -1.03 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 3.73 | -2.26 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.24 | -0.17 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 2.59 | -2.72 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.12 | -1.35 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.00 | -1.97 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.22 | 0.24 |
| MD | -0.35 | -0.93 | |||||
| MAD | 1.88 | 1.26 | |||||
| RMSD | 2.45 | 1.49 | |||||