Density functional: ωB97X-V
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. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 0.49 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 0.15 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 0.65 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 0.34 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 0.45 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.05 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.12 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 0.51 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 0.42 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 0.07 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.27 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | -0.04 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -0.26 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.18 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -0.46 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -0.38 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -0.51 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.02 |
| MD | 0.07 | |||||
| MAD | 0.30 | |||||
| RMSD | 0.35 | |||||