Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -5.08 | -3.25 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.49 | -2.76 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.14 | -0.78 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.35 | -2.92 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.74 | -0.80 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.15 | -2.51 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.46 | -1.05 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.03 | -1.07 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.28 | -1.49 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.35 | -3.14 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.26 | 1.01 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.11 | 1.43 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.65 | 1.38 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.74 | -0.90 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.39 | 1.23 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.38 | 1.52 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.28 | 2.08 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.42 | -0.52 |
| MD | -0.84 | -0.70 | |||||
| MAD | 3.41 | 1.66 | |||||
| RMSD | 3.68 | 1.87 | |||||