Density functional: OLYP
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 | -7.02 | -1.23 | -1.96 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.95 | -1.86 | -2.63 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -10.67 | -0.62 | -0.55 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -5.71 | -1.33 | -1.91 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -9.50 | -0.48 | -0.20 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.83 | -1.87 | -2.63 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -2.90 | -0.68 | -0.82 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -10.00 | -0.58 | -0.76 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -7.24 | -1.42 | -1.03 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -6.26 | -1.16 | -2.00 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 10.14 | 0.35 | -0.08 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.72 | 0.81 | 0.20 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 11.75 | 1.24 | 0.74 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -1.04 | -0.73 | -0.79 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 10.09 | 0.10 | -0.26 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 3.12 | 0.57 | 0.04 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 12.92 | 1.89 | 1.44 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -1.07 | -0.56 | -0.58 |
| MD | -1.03 | -0.42 | -0.77 | |||||
| MAD | 6.66 | 0.97 | 1.04 | |||||
| RMSD | 7.62 | 1.11 | 1.33 | |||||