Density functional: B1LYP
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 | -4.10 | 0.03 | -0.24 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.94 | -0.04 | -0.39 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.75 | 0.55 | 0.80 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.30 | -0.10 | -0.24 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.18 | 0.23 | 0.77 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.77 | -0.09 | -0.43 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.18 | -0.08 | -0.12 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.20 | 0.63 | 0.57 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.90 | -0.30 | 0.11 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.55 | -0.30 | -0.74 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.12 | -0.04 | -0.04 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.97 | 0.62 | 0.43 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.68 | 0.28 | 0.20 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.20 | -0.17 | -0.30 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.08 | -0.31 | 0.09 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.27 | 0.37 | 0.43 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.98 | 0.17 | 0.48 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.32 | -0.36 | -0.28 |
| MD | -0.35 | 0.06 | 0.06 | |||||
| MAD | 3.69 | 0.26 | 0.37 | |||||
| RMSD | 4.27 | 0.32 | 0.43 | |||||