Density functional: M052X
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 | -0.17 | 0.29 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.89 | -0.63 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -0.61 | 0.49 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.25 | 0.11 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -0.53 | 0.35 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.94 | -0.68 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.16 | -0.15 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -0.41 | 0.54 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.03 | 0.41 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.03 | 0.19 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 0.96 | -0.22 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.58 | 0.41 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 0.97 | -0.20 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.46 | 0.31 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 0.59 | -0.54 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.33 | 0.09 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 0.46 | -0.65 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.38 | 0.24 |
| MD | 0.04 | 0.02 | |||||
| MAD | 0.49 | 0.36 | |||||
| RMSD | 0.57 | 0.40 | |||||