Density functional: HISS
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 | -3.09 | -0.95 | -1.03 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.45 | -1.42 | -1.55 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.58 | -0.09 | 0.06 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.58 | -0.88 | -0.97 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.27 | -0.31 | -0.02 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.30 | -1.35 | -1.54 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.75 | -0.28 | -0.23 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.34 | -0.16 | -0.22 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.49 | -0.58 | -0.47 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.39 | -0.82 | -1.05 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.92 | 1.43 | 1.66 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.74 | 1.03 | 0.98 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.10 | 1.53 | 1.77 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.10 | -0.01 | -0.07 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.77 | 1.27 | 1.64 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.91 | 0.93 | 0.99 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.02 | 1.36 | 1.75 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.12 | 0.01 | 0.01 |
| MD | -0.14 | 0.04 | 0.10 | |||||
| MAD | 2.77 | 0.80 | 0.89 | |||||
| RMSD | 3.16 | 0.96 | 1.10 | |||||