Density functional: PW1PW
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 | -3.93 | -1.53 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.77 | -1.65 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.87 | -0.06 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.27 | -1.45 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.60 | -0.35 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.53 | -1.55 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.08 | -0.44 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.74 | -0.24 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.95 | -0.87 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.23 | -1.34 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.61 | 0.85 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.74 | 0.94 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.87 | 0.96 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.19 | -0.17 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.54 | 0.62 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.91 | 0.78 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.10 | 0.93 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.12 | -0.17 |
| MD | -0.47 | -0.26 | |||||
| MAD | 3.00 | 0.83 | |||||
| RMSD | 3.34 | 0.97 | |||||