Density functional: B3P86
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 | -4.58 | -0.83 | -1.32 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.05 | -1.32 | -1.73 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.78 | 0.98 | 0.90 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.81 | -0.76 | -1.22 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.37 | 0.57 | 0.70 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.77 | -1.15 | -1.62 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.16 | -0.31 | -0.35 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.62 | 0.66 | 0.39 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.46 | -0.12 | -0.22 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.81 | -0.91 | -1.58 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.66 | -0.08 | 0.36 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.03 | 0.78 | 0.82 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.97 | 0.09 | 0.56 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.31 | -0.33 | -0.51 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.61 | -0.15 | 0.49 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.36 | 0.68 | 0.87 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.22 | 0.18 | 0.91 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.24 | -0.24 | -0.33 |
| MD | -0.51 | -0.13 | -0.16 | |||||
| MAD | 3.60 | 0.56 | 0.83 | |||||
| RMSD | 4.02 | 0.68 | 0.95 | |||||