Density functional: M11L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 1.60 | 3.59 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 0.25 | 1.14 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 0.38 | 3.20 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 1.40 | 2.93 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 0.09 | 2.55 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | 0.05 | 0.80 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 0.09 | 0.70 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 0.55 | 3.20 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 0.30 | 2.00 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 1.49 | 3.15 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 1.13 | -1.60 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | -0.17 | -0.83 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 0.77 | -2.11 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.36 | 0.47 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 1.03 | -1.87 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -0.17 | -1.09 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 0.99 | -2.18 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.45 | 0.51 |
| MD | 0.59 | 0.81 | |||||
| MAD | 0.63 | 1.88 | |||||
| RMSD | 0.80 | 2.14 | |||||