Density functional: HSE03
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 | -3.96 | -1.59 | -1.66 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.84 | -1.72 | -1.85 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.92 | -0.11 | 0.05 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.34 | -1.50 | -1.53 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.57 | -0.33 | 0.00 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.62 | -1.62 | -1.78 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.06 | -0.48 | -0.47 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.75 | -0.26 | -0.31 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.90 | -0.82 | -0.60 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.24 | -1.45 | -1.68 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.70 | 0.94 | 1.08 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.80 | 1.02 | 0.93 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.00 | 1.10 | 1.25 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.20 | -0.25 | -0.35 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.66 | 0.79 | 1.17 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.99 | 0.89 | 0.94 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.21 | 1.13 | 1.51 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.07 | -0.17 | -0.14 |
| MD | -0.45 | -0.25 | -0.19 | |||||
| MAD | 3.05 | 0.90 | 0.96 | |||||
| RMSD | 3.39 | 1.04 | 1.14 | |||||