Density functional: M11
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 1.50 | 1.88 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.15 | 0.00 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 1.77 | 2.75 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 1.08 | 1.33 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 1.48 | 2.30 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.42 | -0.29 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 0.06 | 0.13 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 1.58 | 2.36 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 1.16 | 1.49 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 1.43 | 1.62 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 0.08 | -0.88 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.16 | 1.00 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -0.87 | -1.81 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.82 | 0.73 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -0.47 | -1.43 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.74 | 0.53 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -1.98 | -2.91 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.81 | 0.72 |
| MD | 0.54 | 0.53 | |||||
| MAD | 0.98 | 1.34 | |||||
| RMSD | 1.13 | 1.59 | |||||