Density functional: mPWLYP
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 | -5.09 | -1.85 | -2.23 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.49 | -0.96 | -1.36 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.60 | -0.55 | -0.59 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.27 | -1.64 | -2.00 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.00 | -0.68 | -0.53 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.18 | -0.76 | -1.21 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.53 | -0.80 | -0.81 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.12 | -0.49 | -0.67 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.06 | -1.16 | -1.17 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.56 | -2.09 | -2.54 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.26 | 0.24 | 0.49 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.30 | 1.23 | 1.21 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.96 | 0.80 | 1.07 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.70 | -0.76 | -0.84 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.46 | 0.42 | 0.83 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.61 | 1.15 | 1.26 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.65 | 1.36 | 1.82 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.60 | -0.65 | -0.64 |
| MD | -0.72 | -0.40 | -0.44 | |||||
| MAD | 3.86 | 0.98 | 1.18 | |||||
| RMSD | 4.26 | 1.09 | 1.32 | |||||