Density functional: B97-1
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 | -3.28 | -0.32 | -0.89 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.09 | -0.77 | -1.12 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.92 | 0.28 | 0.21 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.70 | -0.42 | -0.81 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.58 | 0.09 | 0.15 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.91 | -0.78 | -1.06 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.12 | -0.22 | -0.47 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.62 | 0.33 | 0.01 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.90 | -0.36 | -0.42 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.80 | -0.32 | -1.08 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.19 | 0.18 | 0.25 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.47 | 0.51 | 0.51 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.71 | 0.48 | 0.58 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.30 | -0.13 | -0.39 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.23 | -0.03 | 0.40 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.58 | 0.23 | 0.43 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.11 | 0.46 | 0.97 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.22 | -0.13 | -0.23 |
| MD | -0.40 | -0.05 | -0.16 | |||||
| MAD | 2.76 | 0.34 | 0.55 | |||||
| RMSD | 3.10 | 0.39 | 0.65 | |||||