Density functional: MPW1B95
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 | -1.13 | 1.00 | 0.59 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.25 | -0.25 | -0.52 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -1.85 | 1.50 | 1.23 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.79 | 0.81 | 0.55 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -1.84 | 1.03 | 0.89 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.72 | -0.85 | -1.10 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.70 | -0.10 | -0.29 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -1.96 | 1.12 | 0.72 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.28 | 0.55 | 0.41 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.88 | 0.84 | 0.25 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.54 | 0.21 | 0.67 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.68 | 0.97 | 1.04 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 3.22 | -0.25 | 0.31 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.02 | 0.04 | -0.16 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 3.26 | -0.23 | 0.50 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.77 | 0.77 | 0.99 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 3.00 | -0.74 | 0.14 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.14 | 0.12 | 0.05 |
| MD | 0.18 | 0.36 | 0.35 | |||||
| MAD | 1.67 | 0.63 | 0.58 | |||||
| RMSD | 1.95 | 0.76 | 0.67 | |||||