Density functional: PWPB95
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 | -0.28 | 1.13 | 0.86 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.54 | 0.13 | -0.05 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -0.99 | 1.31 | 1.07 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.12 | 0.94 | 0.77 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -0.96 | 1.00 | 0.87 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.02 | -0.44 | -0.60 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.47 | -0.09 | -0.20 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -1.07 | 1.03 | 0.71 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.67 | 0.55 | 0.44 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -0.38 | 0.74 | 0.36 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 2.10 | -0.20 | 0.18 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.03 | 0.56 | 0.61 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 1.83 | -0.57 | -0.13 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.14 | -0.12 | -0.24 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 1.88 | -0.53 | 0.02 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.11 | 0.44 | 0.58 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 1.66 | -0.88 | -0.25 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.01 | -0.04 | -0.07 |
| MD | 0.16 | 0.27 | 0.27 | |||||
| MAD | 0.90 | 0.59 | 0.45 | |||||
| RMSD | 1.10 | 0.71 | 0.55 | |||||