Density functional: MPWKCIS1K
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 | -3.53 | -0.07 | -0.40 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.44 | -0.84 | -1.16 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.05 | 0.28 | 0.27 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.85 | -0.21 | -0.37 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.59 | -0.02 | 0.24 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.33 | -0.94 | -1.23 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.11 | -0.15 | -0.26 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.71 | 0.21 | -0.04 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.51 | -0.53 | -0.27 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.83 | -0.05 | -0.57 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.97 | 0.77 | 0.96 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.69 | 0.55 | 0.44 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.52 | 1.08 | 1.24 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.08 | 0.16 | -0.02 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.79 | 0.33 | 0.92 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.83 | 0.22 | 0.34 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.67 | 0.83 | 1.38 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.02 | -0.04 | -0.00 |
| MD | -0.25 | 0.09 | 0.08 | |||||
| MAD | 3.42 | 0.40 | 0.56 | |||||
| RMSD | 3.98 | 0.53 | 0.72 | |||||