Density functional: PBEhPBE
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 | -4.99 | -2.30 | -2.50 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.43 | -2.19 | -2.37 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.16 | -0.00 | 0.11 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.28 | -2.25 | -2.31 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.74 | -0.18 | 0.11 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.11 | -2.03 | -2.20 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.46 | -0.70 | -0.81 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.06 | -0.23 | -0.35 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.26 | -0.95 | -0.74 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.27 | -2.10 | -2.55 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.38 | 0.28 | 0.46 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.13 | 1.24 | 1.17 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.75 | 0.47 | 0.67 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.73 | -0.66 | -0.87 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.49 | 0.18 | 0.72 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.42 | 1.17 | 1.28 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.34 | 0.73 | 1.30 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.40 | -0.41 | -0.45 |
| MD | -0.80 | -0.55 | -0.52 | |||||
| MAD | 3.41 | 1.00 | 1.16 | |||||
| RMSD | 3.69 | 1.28 | 1.43 | |||||