Density functional: X3LYP
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 | -4.09 | -0.47 | -0.83 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.03 | -0.54 | -0.72 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.08 | 0.42 | 0.49 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.33 | -0.49 | -0.75 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.60 | 0.13 | 0.45 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.82 | -0.49 | -0.69 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.12 | -0.24 | -0.24 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.60 | 0.51 | 0.32 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.58 | -0.47 | -0.22 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.53 | -0.66 | -1.18 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.45 | -0.12 | 0.19 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.99 | 0.75 | 0.70 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.96 | 0.32 | 0.45 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.20 | -0.16 | -0.31 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.45 | -0.29 | 0.34 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.25 | 0.53 | 0.70 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.28 | 0.34 | 0.76 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.26 | -0.27 | -0.25 |
| MD | -0.38 | -0.07 | -0.04 | |||||
| MAD | 3.42 | 0.40 | 0.53 | |||||
| RMSD | 3.90 | 0.44 | 0.60 | |||||