Density functional: RPBE
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 | -5.56 | -1.41 | -2.28 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.36 | -1.78 | -2.50 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -7.28 | -0.47 | -0.71 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.62 | -1.43 | -2.13 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -6.55 | -0.49 | -0.48 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.16 | -1.71 | -2.34 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -2.28 | -0.88 | -0.85 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -6.93 | -0.53 | -0.90 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -5.19 | -1.33 | -1.08 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.96 | -1.39 | -2.15 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.72 | -0.07 | 0.05 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.05 | 0.65 | 0.40 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.78 | 0.57 | 0.57 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -1.01 | -0.78 | -0.76 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.80 | -0.13 | -0.00 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.35 | 0.48 | 0.36 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 8.70 | 1.16 | 1.15 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.90 | -0.58 | -0.52 |
| MD | -0.97 | -0.56 | -0.79 | |||||
| MAD | 4.79 | 0.88 | 1.07 | |||||
| RMSD | 5.34 | 1.02 | 1.34 | |||||