Density functional: B1P86
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 | -4.30 | -0.62 | -1.12 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.96 | -1.27 | -1.67 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.60 | 1.05 | 0.97 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.56 | -0.57 | -1.04 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.22 | 0.62 | 0.73 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.69 | -1.11 | -1.57 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.05 | -0.23 | -0.28 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.46 | 0.72 | 0.45 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.28 | -0.01 | -0.13 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.53 | -0.69 | -1.38 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.58 | -0.06 | 0.38 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.88 | 0.66 | 0.71 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.83 | 0.06 | 0.54 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.23 | -0.25 | -0.44 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.49 | -0.16 | 0.47 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.21 | 0.57 | 0.76 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.01 | 0.09 | 0.83 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.18 | -0.18 | -0.28 |
| MD | -0.45 | -0.08 | -0.11 | |||||
| MAD | 3.45 | 0.50 | 0.76 | |||||
| RMSD | 3.87 | 0.62 | 0.88 | |||||