Density functional: mPWPW91
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 | -5.76 | -1.63 | -2.20 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.82 | -1.92 | -2.45 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.62 | 0.68 | 0.50 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.89 | -1.69 | -2.08 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.10 | 0.31 | 0.44 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.47 | -1.79 | -2.28 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.73 | -0.63 | -0.75 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.54 | 0.29 | -0.09 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.16 | -0.57 | -0.46 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.95 | -1.70 | -2.34 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.91 | -0.25 | 0.04 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.37 | 1.01 | 0.94 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.39 | -0.01 | 0.26 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.82 | -0.79 | -0.90 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.98 | -0.40 | 0.25 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.72 | 0.81 | 0.99 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.00 | 0.18 | 0.83 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.61 | -0.65 | -0.56 |
| MD | -0.90 | -0.49 | -0.55 | |||||
| MAD | 4.27 | 0.85 | 1.02 | |||||
| RMSD | 4.66 | 1.04 | 1.31 | |||||