Density functional: τHCTH
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 | -6.92 | -2.55 | -3.05 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -4.37 | -2.56 | -2.92 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -7.28 | -0.57 | -0.64 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -5.83 | -2.43 | -2.80 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -6.57 | -0.72 | -0.48 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -4.00 | -2.41 | -2.72 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -2.32 | -1.06 | -1.12 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -7.05 | -0.77 | -1.17 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -5.37 | -1.55 | -1.14 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -6.17 | -2.57 | -3.19 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 7.35 | 0.64 | 0.83 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.35 | 0.86 | 0.65 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 8.29 | 1.34 | 1.25 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -1.07 | -0.86 | -1.02 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 7.56 | 0.59 | 1.09 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.76 | 0.69 | 0.73 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 9.32 | 1.93 | 2.06 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.84 | -0.68 | -0.68 |
| MD | -1.12 | -0.70 | -0.80 | |||||
| MAD | 5.30 | 1.38 | 1.53 | |||||
| RMSD | 5.85 | 1.58 | 1.79 | |||||