Density functional: M05
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 | -1.68 | 0.01 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.84 | -0.03 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.42 | -0.58 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.12 | 0.20 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -2.97 | -0.58 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.96 | -0.21 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.15 | -0.79 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -2.71 | -0.14 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.38 | -0.88 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.45 | -0.25 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.94 | 1.09 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.35 | 0.79 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.76 | 1.83 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.42 | -0.53 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.07 | 1.20 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.36 | 0.58 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.34 | 2.35 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.24 | -0.35 |
| MD | 0.08 | 0.21 | |||||
| MAD | 2.23 | 0.69 | |||||
| RMSD | 2.68 | 0.92 | |||||