Density functional: SOGGA11X
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 | -1.47 | 1.42 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.88 | 0.29 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -2.78 | 2.16 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.18 | 1.10 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -2.50 | 1.97 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.83 | 0.18 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.21 | 0.57 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -2.48 | 1.87 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.83 | 1.14 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.26 | 0.81 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.14 | -0.52 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.14 | -0.00 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.37 | -0.51 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.14 | 0.04 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.13 | -0.40 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.43 | 0.07 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.44 | -0.44 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.12 | 0.12 |
| MD | 0.25 | 0.55 | |||||
| MAD | 1.96 | 0.76 | |||||
| RMSD | 2.43 | 1.02 | |||||