Density functional: SCAN
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 | -1.13 | -0.32 | -0.32 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.16 | -0.73 | -0.84 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -0.87 | 0.72 | 0.72 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.23 | -0.54 | -0.61 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -0.75 | 0.56 | 0.62 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.13 | -0.68 | -0.84 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.36 | -0.31 | -0.20 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -0.65 | 0.76 | 0.74 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -0.43 | 0.34 | 0.35 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.07 | -0.62 | -0.56 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 1.29 | -0.39 | -0.31 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.99 | 0.71 | 0.68 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 1.26 | -0.41 | -0.33 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.00 | -0.19 | -0.10 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 1.17 | -0.41 | -0.39 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.00 | 0.63 | 0.61 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 1.28 | -0.28 | -0.27 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.03 | -0.13 | -0.05 |
| MD | -0.10 | -0.07 | -0.06 | |||||
| MAD | 0.88 | 0.49 | 0.47 | |||||
| RMSD | 0.97 | 0.52 | 0.53 | |||||