Density functional: revPBE
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 | -5.89 | -0.71 | -1.53 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.70 | -1.55 | -2.20 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -7.42 | 0.48 | 0.36 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.93 | -0.91 | -1.52 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -6.67 | 0.22 | 0.37 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.46 | -1.57 | -2.15 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -2.23 | -0.69 | -0.91 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -7.15 | 0.26 | -0.12 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -5.25 | -0.72 | -0.55 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -5.19 | -0.89 | -1.82 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 7.19 | -0.65 | -0.48 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.24 | 0.49 | 0.37 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 8.12 | -0.05 | 0.08 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.99 | -0.73 | -0.98 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 7.24 | -0.92 | -0.38 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.62 | 0.19 | 0.32 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 8.95 | 0.24 | 0.76 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.87 | -0.66 | -0.71 |
| MD | -0.97 | -0.45 | -0.62 | |||||
| MAD | 5.01 | 0.66 | 0.87 | |||||
| RMSD | 5.57 | 0.78 | 1.09 | |||||