Density functional: MN15
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 | 1.79 | 1.79 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 0.44 | 0.44 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 1.95 | 1.97 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 1.61 | 1.61 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 1.56 | 1.57 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | 0.06 | 0.06 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 0.28 | 0.28 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 1.98 | 1.99 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 1.41 | 1.41 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 1.56 | 1.56 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.63 | -0.66 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.56 | 0.55 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -1.32 | -1.35 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.59 | 0.58 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -1.06 | -1.09 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.07 | 0.07 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -2.12 | -2.15 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.60 | 0.59 |
| MD | 0.52 | 0.51 | |||||
| MAD | 1.09 | 1.10 | |||||
| RMSD | 1.28 | 1.29 | |||||