Density functional: MPW2PLYP
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 | -1.81 | -0.33 | -0.50 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.90 | -0.21 | -0.38 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -2.27 | 0.06 | 0.05 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.44 | -0.32 | -0.41 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -1.96 | 0.04 | 0.10 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.86 | -0.26 | -0.40 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.47 | -0.06 | -0.15 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -2.00 | 0.14 | 0.05 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.65 | -0.38 | -0.34 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.69 | -0.51 | -0.79 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 2.59 | 0.28 | 0.36 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.04 | 0.55 | 0.55 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 2.83 | 0.42 | 0.56 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.19 | -0.17 | -0.28 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 2.61 | 0.19 | 0.45 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.24 | 0.55 | 0.63 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 3.12 | 0.54 | 0.88 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.16 | -0.18 | -0.20 |
| MD | -0.11 | 0.02 | 0.01 | |||||
| MAD | 1.60 | 0.29 | 0.39 | |||||
| RMSD | 1.82 | 0.33 | 0.46 | |||||