Density functional: OPBE
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 | -7.94 | -1.27 | -2.07 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -5.42 | -2.84 | -3.70 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -10.99 | -0.18 | 0.12 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -6.52 | -1.43 | -2.05 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -9.89 | -0.26 | 0.28 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -5.22 | -2.87 | -3.70 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -3.24 | -0.92 | -1.09 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -10.69 | -0.55 | -0.57 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -7.58 | -1.31 | -0.77 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -6.84 | -1.07 | -2.04 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 10.90 | 0.34 | -0.24 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.76 | 0.57 | -0.01 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 12.41 | 1.14 | 0.51 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -1.21 | -0.84 | -0.99 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 10.73 | -0.13 | -0.50 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 3.18 | 0.22 | -0.22 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 13.55 | 1.63 | 1.20 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -1.11 | -0.63 | -0.67 |
| MD | -1.28 | -0.58 | -0.92 | |||||
| MAD | 7.23 | 1.01 | 1.15 | |||||
| RMSD | 8.17 | 1.28 | 1.59 | |||||