Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| # | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 0.60 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.41 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 0.72 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 0.33 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 0.48 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.36 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.60 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 0.54 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 0.41 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 0.40 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -1.29 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.01 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -1.25 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.54 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -1.24 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -0.03 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -1.10 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.44 |
| MD | -0.21 | |||||
| MAD | 0.60 | |||||
| RMSD | 0.70 | |||||