Density functional: N12
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -6.15 | -1.13 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.94 | -1.64 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -6.13 | 1.44 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -5.01 | -1.10 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.42 | 1.10 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.68 | -1.65 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.46 | -0.11 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.72 | 1.30 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.13 | 0.24 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -5.03 | -1.05 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 7.03 | -0.34 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 3.08 | 1.44 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.30 | -0.38 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.70 | -0.63 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 7.08 | -0.58 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 3.52 | 1.22 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.88 | -0.31 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.35 | -0.36 |
| MD | -0.66 | -0.14 | |||||
| MAD | 4.64 | 0.89 | |||||
| RMSD | 5.13 | 1.02 | |||||