Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -4.58 | -3.03 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.03 | -2.34 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -2.83 | -0.58 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.95 | -2.77 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -2.63 | -0.68 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.60 | -2.01 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.13 | -0.66 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -2.75 | -0.66 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.52 | -1.20 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.92 | -2.62 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 2.91 | 0.68 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.96 | 1.44 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 3.17 | 0.84 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.63 | -0.56 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 3.11 | 0.74 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.13 | 1.39 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 3.73 | 1.16 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.31 | -0.29 |
| MD | -0.77 | -0.62 | |||||
| MAD | 2.66 | 1.31 | |||||
| RMSD | 2.88 | 1.56 | |||||