Density functional: mPW1PW91
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 | -4.41 | -0.77 | -1.21 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.07 | -1.36 | -1.80 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.99 | 0.62 | 0.52 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.66 | -0.76 | -1.12 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.58 | 0.23 | 0.38 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.85 | -1.30 | -1.75 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.27 | -0.38 | -0.42 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.85 | 0.32 | 0.03 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.58 | -0.36 | -0.31 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.65 | -0.85 | -1.36 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.83 | 0.30 | 0.62 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.90 | 0.71 | 0.66 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.17 | 0.45 | 0.77 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.27 | -0.31 | -0.40 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.72 | 0.08 | 0.66 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.17 | 0.52 | 0.66 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.41 | 0.44 | 1.04 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.24 | -0.30 | -0.25 |
| MD | -0.51 | -0.15 | -0.18 | |||||
| MAD | 3.65 | 0.56 | 0.77 | |||||
| RMSD | 4.10 | 0.65 | 0.92 | |||||