Density functional: B3LYP
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 | -4.40 | -0.20 | -0.76 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.30 | -0.34 | -0.92 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.74 | 0.67 | 0.58 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.61 | -0.25 | -0.72 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.12 | 0.39 | 0.58 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.06 | -0.28 | -0.86 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.27 | -0.23 | -0.27 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.24 | 0.68 | 0.40 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.92 | -0.20 | -0.13 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.80 | -0.53 | -1.12 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.12 | -0.20 | 0.04 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.15 | 0.78 | 0.69 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.71 | 0.19 | 0.38 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.25 | -0.25 | -0.32 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.11 | -0.33 | 0.17 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.42 | 0.51 | 0.63 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.08 | 0.26 | 0.73 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.30 | -0.33 | -0.25 |
| MD | -0.41 | 0.02 | -0.06 | |||||
| MAD | 3.81 | 0.37 | 0.53 | |||||
| RMSD | 4.35 | 0.41 | 0.61 | |||||