Density functional: BHLYP
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 | -2.68 | 0.55 | 0.13 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.18 | 0.33 | -0.09 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.71 | 0.31 | 0.17 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.07 | 0.44 | 0.15 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.28 | 0.02 | 0.12 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.07 | 0.27 | -0.13 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.64 | 0.19 | 0.13 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.08 | 0.55 | 0.26 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.91 | -0.09 | 0.01 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.15 | 0.34 | -0.11 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.44 | 0.50 | 0.73 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.56 | 0.50 | 0.43 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.85 | 0.73 | 0.95 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.34 | 0.31 | 0.26 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.28 | 0.20 | 0.69 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.65 | 0.17 | 0.29 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.81 | 0.41 | 0.90 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.07 | -0.01 | 0.08 |
| MD | 0.01 | 0.32 | 0.28 | |||||
| MAD | 2.88 | 0.33 | 0.31 | |||||
| RMSD | 3.46 | 0.38 | 0.43 | |||||