Density functional: PBE0
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 | -3.85 | -1.19 | -1.54 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.83 | -1.56 | -1.91 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.02 | 0.21 | 0.06 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.23 | -1.09 | -1.40 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.68 | -0.07 | -0.04 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.54 | -1.36 | -1.74 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.08 | -0.49 | -0.50 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.87 | 0.01 | -0.25 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.98 | -0.59 | -0.65 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.10 | -1.12 | -1.49 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.78 | 0.57 | 0.88 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.81 | 0.93 | 0.93 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.14 | 0.82 | 1.15 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.15 | -0.24 | -0.28 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.70 | 0.47 | 0.92 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.94 | 0.73 | 0.85 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.38 | 0.95 | 1.44 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.08 | -0.17 | -0.13 |
| MD | -0.43 | -0.18 | -0.21 | |||||
| MAD | 3.06 | 0.70 | 0.90 | |||||
| RMSD | 3.43 | 0.83 | 1.07 | |||||