Density functional: τHCTHhyb
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 | -4.42 | -1.21 | -1.52 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.00 | -1.52 | -1.81 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.57 | 0.39 | 0.37 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.76 | -1.32 | -1.46 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.13 | 0.12 | 0.35 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.73 | -1.44 | -1.70 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.33 | -0.44 | -0.53 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.42 | 0.15 | -0.10 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.23 | -0.46 | -0.21 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.84 | -1.28 | -1.76 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.07 | 0.22 | 0.41 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.71 | 0.66 | 0.54 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.52 | 0.45 | 0.60 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.41 | -0.34 | -0.50 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.09 | 0.01 | 0.57 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.94 | 0.44 | 0.55 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.95 | 0.51 | 1.00 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.29 | -0.31 | -0.28 |
| MD | -0.60 | -0.30 | -0.30 | |||||
| MAD | 3.41 | 0.63 | 0.79 | |||||
| RMSD | 3.79 | 0.79 | 0.97 | |||||