Density functional: XLYP
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) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -5.31 | -0.62 | -1.17 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.51 | -0.56 | -0.97 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -6.60 | 0.53 | 0.50 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.42 | -0.78 | -1.18 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.87 | 0.33 | 0.64 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.25 | -0.54 | -0.89 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.72 | -0.38 | -0.45 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -6.05 | 0.63 | 0.25 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.61 | -0.54 | -0.11 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.79 | -0.94 | -1.61 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.21 | -0.90 | -0.74 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.35 | 0.76 | 0.54 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.03 | -0.33 | -0.45 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.78 | -0.57 | -0.74 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.38 | -1.02 | -0.51 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.72 | 0.50 | 0.57 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.77 | -0.08 | 0.07 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.73 | -0.58 | -0.56 |
| MD | -0.73 | -0.28 | -0.38 | |||||
| MAD | 4.34 | 0.59 | 0.66 | |||||
| RMSD | 4.85 | 0.63 | 0.76 | |||||