Density functional: HSE06
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 | -3.90 | -1.65 | -1.77 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.84 | -1.84 | -1.95 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.93 | -0.32 | -0.10 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.28 | -1.38 | -1.61 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.57 | -0.50 | -0.19 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.61 | -1.63 | -1.85 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.06 | -0.70 | -0.56 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.75 | -0.48 | -0.42 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.89 | -0.86 | -0.81 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.18 | -1.51 | -1.79 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.67 | 0.93 | 1.10 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.79 | 1.00 | 1.01 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.98 | 1.25 | 1.37 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.19 | -0.29 | -0.37 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.61 | 0.99 | 1.17 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.97 | 0.97 | 1.00 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.20 | 1.54 | 1.68 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.07 | -0.10 | -0.18 |
| MD | -0.45 | -0.25 | -0.24 | |||||
| MAD | 3.03 | 1.00 | 1.05 | |||||
| RMSD | 3.37 | 1.12 | 1.22 | |||||